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NASA NTRS1996

Heat Transfer Experiments in the Internal Cooling Passages of a Cooled Radial Turbine Rotor

An experimental study was conducted (1) to experimentally measure, assess and analyze the heat transfer within the internal cooling configuration of a radial turbine rotor blade and (2) to obtain heat transfer data to evaluate and improve computational fluid dynamics (CFD) procedures and turbulent transport models of internal coolant flows. A 1.15 times scale model of the coolant passages within the NASA LERC High Temperature Radial Turbine was designed, fabricated of Lucite and instrumented for transient beat transfer tests using thin film surface thermocouples and liquid crystals to indicate temperatures. Transient heat transfer tests were conducted for Reynolds numbers of one-fourth, one-half, and equal to the operating Reynolds number for the NASA Turbine. Tests were conducted for stationary and rotating conditions with rotation numbers in the range occurring in the NASA Turbine. Results from the experiments showed the heat transfer characteristics within the coolant passage were affected by rotation. In general, the heat transfer increased and decreased on the sides of the straight radial passages with rotation as previously reported from NASA-HOST-sponsored experiments. The heat transfer in the tri-passage axial flow region adjacent to the blade exit was relatively unaffected by rotation. However, the heat transfer on one surface, in the transitional region between the radial inflow passage and axial, constant radius passages, decreased to approximately 20 percent of the values without rotation. Comparisons with previous 3-D numerical studies indicated regions where the heat transfer characteristics agreed and disagreed with the present experiment.

Johnson, B. V.↗

NASA NTRS1995

Heat Transfer Variation on Protuberances and Surface Roughness Elements

In order to determine the effect of surface irregularities on local convective heat transfer, the variation in heat transfer coefficients on small (2-6 mm diam) hemispherical roughness elements on a flat plate has been studied in a wind funnel using IR techniques. Heat transfer enhancement was observed to vary over the roughness elements with the maximum heat transfer on the upstream face. This heat transfer enhancement increased strongly with roughness size and velocity when there was a laminar boundary layer on the plate. For a turbulent boundary layer, the heat transfer enhancement was relatively constant with velocity, but did increase with element size. When multiple roughness elements were studied, no influence of adjacent roughness elements on heat transfer was observed if the roughness separation was greater than approximately one roughness element radius. As roughness separation was reduced, less variation in heat transfer was observed on the downstream elements. Implications of the observed roughness enhanced heat transfer on ice accretion modeling are discussed.

Henry, Robert C.↗

NASA NTRS1960

Preliminary Heat-Transfer Measurements on a Hypersonic Glide Configuration Having 79.5 degree Sweepback and 45 degree Dihedral at a Mach Number of 4.95

An experimental investigation was conducted to evaluate the heat-transfer characteristics of a hypersonic glide configuration having 79.5 deg of sweepback (measured in the plane of the leading edges) and 45 of dihedral. The tests were conducted at a nominal Mach number of 4.95 and a stagnation temperature of 400 F. The test-section unit Reynolds number was varied from 1.95 x 10(exp 6) to 12.24 x 10(exp 6) per foot. The results indicated that the laminar-flow heat-transfer rate to the lower surface of the model decreased as the distance from the ridge line increased except for thermocouples located near the semispan at an angle of attack of 00 with respect to the plane of the leading edges. The heat-transfer distribution (local heating rate relative to the ridge-line heating rate) was similar to the theoretical heat-transfer distribution for a two-dimensional blunt body, if the ridge line was assumed to be the stagnation line, and could be predicted by this theory provided a modified Newtonian pressure distribution was used. Except in the vicinity of the apex, the ridge-line heat-transfer rate could also be predicted from two-dimensional blunt-body heat-transfer theory provided it was assumed that the stagnation-line heat-transfer rate varied as the cosine of the effective sweep (sine of the angle of attack of the ridge line). The heat-transfer level on the lower surface and the nondimensional heat-transfer distribution around the body on the lower surface were in qualitative agreement with the results of a geometric study of highly swept delta wings with large positive dihedrals made in reference 1.

Stainback, Calvin↗

NASA NTRS2000

Heat Transfer and Flow on the Squealer Tip of a Gas Turbine Blade

Experimental investigations are performed to measure the detailed heat transfer coefficient and static pressure distributions on the squealer tip of a gas turbine blade in a five-bladed stationary linear cascade. The blade is a 2-dimensional model of a modem first stage gas turbine rotor blade with a blade tip profile of a GE-E(sup 3) aircraft gas turbine engine rotor blade. A squealer (recessed) tip with a 3.77% recess is considered here. The data on the squealer tip are also compared with a flat tip case. All measurements are made at three different tip gap clearances of about 1%, 1.5%, and 2.5% of the blade span. Two different turbulence intensities of 6.1% and 9.7% at the cascade inlet are also considered for heat transfer measurements. Static pressure measurements are made in the mid-span and near-tip regions, as well as on the shroud surface opposite to the blade tip surface. The flow condition in the test cascade corresponds to an overall pressure ratio of 1.32 and an exit Reynolds number based on the axial chord of 1.1 x 10(exp 6). A transient liquid crystal technique is used to measure the heat transfer coefficients. Results show that the heat transfer coefficient on the cavity surface and rim increases with an increase in tip clearance. 'Me heat transfer coefficient on the rim is higher than the cavity surface. The cavity surface has a higher heat transfer coefficient near the leading edge region than the trailing edge region. The heat transfer coefficient on the pressure side rim and trailing edge region is higher at a higher turbulence intensity level of 9.7% over 6.1 % case. However, no significant difference in local heat transfer coefficient is observed inside the cavity and the suction side rim for the two turbulence intensities. The squealer tip blade provides a lower overall heat transfer coefficient when compared to the flat tip blade.

Azad, Gm S.↗

NASA NTRS2003

Numerical Modeling of Thermofluid Transients During Chilldown of Cryogenic Transfer Lines

The chilldown of fluid transfer lines is an important part of using cryogenic systems such as those found in both ground and space based applications. The chilldown process is a complex combination of both thermal and fluid transient phenomena. A cryogenic liquid flows through a transfer line that is initially at a much higher temperature than the cryogen. Transient heat transfer processes between the liquid and transfer line cause vaporization of the liquid, and this phase change can cause transient pressure and flow surges in the liquid. As the transfer line is cooled, these effects diminish until the liquid reaches a steady flow condition in the chilled transfer line. If these transient phenomena are not properly accounted for in the design process of a cryogenic system, it can lead to damage or failure of system components during operation. For such cases, analytical modeling is desirable for ensuring that a cryogenic system transfer line design is adequate for handling the effects of a chilldown process. The purpose of this paper is to present the results of a numerical model developed using Generalized Fluid System Simulation Program (GFSSP)'s new fluid transient capability in combination with its previously developed thermal transient capability to predict pressure and flow surge in cryogenic transfer lines during a chilldown process. An experiment performed by the National Bureau of Standards (NBS) in 1966 has been chosen as the baseline comparison case for this work. NBS s experimental set-up consisted of a 10.59 cubic foot supply dewar, an inlet valve, and a 200 foot long, in Outside Diameter (OD) vacuum jacketed copper transfer line that exhausted to atmosphere. Three different inlet valves, an in-port ball valve, a 1-in-port globe valve and a 1-in-port gate valve, were used in NBS's experiments. Experiments were performed using both liquid hydrogen and liquid nitrogen as the fluids. The proposed paper will include detailed comparisons of GFSSP's predictions with NBS's experimental results.

Majumdar, Alok↗

NASA NTRS2004

Numerical Modeling of Conjugate Heat Transfer in Fluid Network

Fluid network modeling with conjugate heat transfer has many applications in Aerospace engineering. In modeling unsteady flow with heat transfer, it is important to know the variation of wall temperature in time and space to calculate heat transfer between solid to fluid. Since wall temperature is a function of flow, a coupled analysis of temperature of solid and fluid is necessary. In cryogenic applications, modeling of conjugate heat transfer is of great importance to correctly predict boil-off rate in propellant tanks and chill down of transfer lines. In TFAWS 2003, the present author delivered a paper to describe a general-purpose computer program, GFSSP (Generalized Fluid System Simulation Program). GFSSP calculates flow distribution in complex flow circuit for compressible/incompressible, with or without heat transfer or phase change in all real fluids or mixtures. The flow circuit constitutes of fluid nodes and branches. The mass, energy and specie conservation equations are solved at the nodes where as momentum conservation equations are solved at the branches. The proposed paper describes the extension of GFSSP to model conjugate heat transfer. The network also includes solid nodes and conductors in addition to fluid nodes and branches. The energy conservation equations for solid nodes solves to determine the temperatures of the solid nodes simultaneously with all conservation equations governing fluid flow. The numerical scheme accounts for conduction, convection and radiation heat transfer. The paper will also describe the applications of the code to predict chill down of cryogenic transfer line and boil-off rate of cryogenic propellant storage tank.

Majumdar, Alok↗

NASA NTRS2006

Settled Cryogenic Propellant Transfer

Cryogenic propellant transfer can significantly benefit NASA s space exploration initiative. LMSSC parametric studies indicate that "Topping off" the Earth Departure Stage (EDS) in LEO with approx.20 mT of additional propellant using cryogenic propellant transfer increases the lunar delivered payload by 5 mT. Filling the EDS to capacity in LEO with 78 mT of propellants increases the delivered payload by 20 mT. Cryogenic propellant transfer is directly extensible to Mars exploration in that it provides propellant for the Mars Earth Departure stage and in-situ propellant utilization at Mars. To enable the significant performance increase provided by cryogenic propellant transfer, the reliability and robustness of the transfer process must be guaranteed. By utilizing low vehicle acceleration during the cryogenic transfer the operation is significantly simplified and enables the maximum use of existing, reliable, mature upper stage cryogenic-fluid-management (CFM) techniques. Due to settling, large-scale propellant transfer becomes an engineering effort, and not the technology development endeavor required with zero-gravity propellant transfer. The following key CFM technologies are all currently implemented by settling on both the Centaur and Delta IV upper stages: propellant acquisition, hardware chilldown, pressure control, and mass gauging. The key remaining technology, autonomous rendezvous and docking, is already in use by the Russians, and must be perfected for NASA whether the use of propellant transfer is utilized or not.

Kutter, Bernard F.↗

NASA NTRS2013

Vent System Analysis for the Cryogenic Propellant Storage Transfer Ground Test Article

To test and validate key capabilities and technologies required for future exploration elements such as large cryogenic propulsion stages and propellant depots, NASA is leading the efforts to develop and design the Cryogenic Propellant Storage and Transfer (CPST) Cryogenic Fluid Management (CFM) payload. The primary objectives of CPST payload are to demonstrate: 1) in-space storage of cryogenic propellants for long duration applications; and 2) in-space transfer of cryogenic propellants. The Ground Test Article (GTA) is a technology development version of the CPST payload. The GTA consists of flight-sized and flight-like storage and transfer tanks, liquid acquisition devices, transfer, and pressurization systems with all of the CPST functionality. The GTA is designed to perform integrated passive and active thermal storage and transfer performance testing with liquid hydrogen (LH2) in a vacuum environment. The GTA storage tank is designed to store liquid hydrogen and the transfer tank is designed to be 5% of the storage tank volume. The LH2 transfer subsystem is designed to transfer propellant from one tank to the other utilizing pressure or a pump. The LH2 vent subsystem is designed to prevent over-pressurization of the storage and transfer tanks. An in-house general-purpose computer program was utilized to model and simulate the vent subsystem operation. The modeling, analysis, and the results will be presented in the final paper.

Hedayat, A↗

NASA NTRS2023

Universal Two-Phase Convection Heat Transfer Correlations for Cryogenic Pipe Chilldown

This paper presents a set of universal two-phase convection heat transfer correlations for modeling boiling heat transfer during pipe chilldown fit over the widest available range of cryogenic fluids and thermodynamic conditions. The correlations improve upon prior correlations that were developed separately for liquid nitrogen (LN2) and liquid hydrogen (LH2) pipe quenching datasets. The new correlations include equations to calculate the single-phase vapor heat transfer, film boiling heat transfer, transition boiling heat transfer, nucleate boiling heat transfer, single-phase liquid heat transfer, bulk vapor temperature during high quality film boiling, Leidenfrost temperature, critical heat flux, critical heat flux temperature, and the onset of nucleate boiling temperature. The correlations were validated against LH2, LN2, liquid methane, liquid oxygen, and liquid argon pipe quenching datasets. The eight datasets cover the following parameter ranges: pipe lengths of 0.1 to 6.5m; outer pipe diameters of 12.7 to 25.4 mm; pipe wall thicknesses from 0.51 to 1.64 mm; flow directions of upward, downward, and horizontal; gravity levels of 1g and 0g±0.01g. A numerical model assumes homogeneous mixing between the vapor and liquid and implicitly integrates the coupled energy equations for the pipe and fluid, as well as continuity for the fluid. The model was used to estimate the equilibrium quality and fluid mass accumulation along the pipes during chilldown from estimates of the fluid-pipe heat transfer extracted from temperature measurements. The correlations can be implemented in lumped parameter codes such as SINDA/FLUINT and the Generalized Fluid System Simulation Program (GFSSP) to improve the accuracy of chilldown time and chilldown boiloff mass predictions. Such predictions are useful for designing ground or in-space cryogenic liquid transfer systems.

Universal Correlations↗

DOE OSTI2013

Hanford Waste Transfer Planning and Control - 13465

Hanford tank waste cleanup requires efficient use of double-shell tank space to support single-shell tank retrievals and future waste feed delivery to the Waste Treatment and Immobilization Plant (WTP). Every waste transfer, including single-shell tank retrievals and evaporator campaign, is evaluated via the Waste Transfer Compatibility Program for compliance with safety basis, environmental compliance, operational limits and controls to enhance future waste treatment. Mixed radioactive and hazardous wastes are stored at the Hanford Site on an interim basis until they can be treated, as necessary, for final disposal. Implementation of the Tank Farms Waste Transfer Compatibility Program helps to ensure continued safe and prudent storage and handling of these wastes within the Tank Farms Facility. The Tank Farms Waste Transfer Compatibility Program is a Safety Management Program that is a formal process for evaluating waste transfers and chemical additions through the preparation of documented Waste Compatibility Assessments (WCA). The primary purpose of the program is to ensure that sufficient controls are in place to prevent the formation of incompatible mixtures as the result of waste transfer operations. The program defines a consistent means of evaluating compliance with certain administrative controls, safety, operational, regulatory, and programmatic criteria and specifies considerations necessary to assess waste transfers and chemical additions. Current operations are most limited by staying within compliance with the safety basis controls to prevent flammable gas build up in the tank headspace. The depth of solids, the depth of supernatant, the total waste depth and the waste temperature are monitored and controlled to stay within the Compatibility Program rules. Also, transfer planning includes a preliminary evaluation against the Compatibility Program to assure that operating plans will comply with the Waste Transfer Compatibility Program. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2015

A study of transfer of UNF from non-disposable canisters - 15388

A study was performed by AREVA and URS for the Department of Energy (DOE) [1] to establish optimal methods for the opening of dry storage canisters (DSC) and the subsequent repackaging of used nuclear fuel (UNF) from the DSCs into generic standard transportation, aging, and disposal canisters (STADs) in wet or dry environments at reactor, consolidated storage, or repository sites. Eight dry and wet cutting technologies were evaluated: (1) skiving; (2) milling; (3) arc gouging/plasma torch; (4) cutting wheel; (5) diamond cable cutting; (6) laser cutting; (7) sawing; and (8) electrical discharge machining. The evaluated UNF repackaging technologies options included: (1) wet transfer in a pool; (2) dry transfer in a dry transfer system (DTS); (3) dry transfer in a fixed hot cell (FHC); (4) dry transfer in a mobile hot cell (MHC), and (5) a hybrid approach utilizing wet transfer in a pool and dry transfer in a FHC. A systems engineering evaluation was utilized for ranking the eight viable cutting options and the five different repackaging approaches for each of the sites. The systems engineering evaluation took into account six criteria (i.e., life cycle costs, worker dose, operational efficiency, technical maturity, ease of licensing, and waste generation) and performed a qualitative pairwise ranking of their relative importance to one another. Then quantitative or qualitative factors associated with each criterion (e.g., cost in millions of dollars, relative ease of licensing, etc.) for each option at each location (reactor, consolidated storage facility [CSF], repository) were developed based on historical experience, existing design studies, current 'state-of-the art', and/or engineering judgment. Using this input, the systems engineering evaluation identified dry skiving as the preferred cutting technology, with the wheel cutting technology in either a dry or wet environment identified as a promising technology that, with some RD and D, could mature to a better option (depending also on the disposition of the used DSC). For a reactor and a CSF/repository site, the systems engineering evaluation ranked the repackaging option using the skiving dry cutting technique and wet transfer of UNF in a pool as the highest option. However for a CSF and a repository site, the team recommended the hybrid option using the skiving dry cutting technique and both dry and wet transfer of UNF in a pool and FHC as a potentially better option (providing specific benefits such as higher throughput and more flexibility in operation). (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Bifacial Multilayer Graphene Float Transfer

A method for graphene transfer which is referred to as “bifacial transfer” that allows transfer of multilayer chemical vapor deposition (CVD) graphene from both sides of a native metal substrate, such as an as-received nickel catalyst, is presented. In traditional transfer methods, the graphene on the “non-preferred” side, that is, the bottom of the substrate, is removed with oxygen plasma before removal of the metal catalyst in etchant solution. Although this treatment prevents undesired aggregation of the graphene films, it fails to utilize both sides of CVD-grown graphene. The bifacial transfer method reduces the cost of multilayer graphene by allowing the transfer of graphene from both sides of the substrate. The quality of graphene transferred from both sides onto target glass and polymer substrates is compared. The results of optical microscopy, confocal Raman spectroscopy, atomic force microscopy, and electronic transport measurements suggest that the quality of the multilayer graphene on the “non-preferred” side does not differ significantly from that of the “preferred” side. Overall, this method will allow more efficient and cost-effective use of graphene by doubling the usable graphene per area of growth substrate, and by eliminating the need for intermediate sacrificial transfer substrates such as poly(methyl methacrylate).

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2018

On the importance of the heat and mass transfer resistances in internally-cooled liquid desiccant dehumidifiers and regenerators

Liquid desiccant heat and mass exchangers are a promising technology for efficient humidity control in buildings. Many researchers have investigated these exchangers, often using numerical models to predict their performance. However, there is a lack of information in the literature on the magnitude of the heat and mass transfer resistances, both for the dehumidifier (which absorbs moisture from the air) and the regenerator (which heats the liquid desiccant to re-concentrate it). This article focuses on internally-cooled, 3-fluid exchangers in a parallel plate geometry. Water heats or cools a desiccant across a plate, and the desiccant absorbs or releases water into an airstream through a membrane. A sensitivity analysis was used to estimate the importance of each of the heat and mass transfer resistances (air, membrane, desiccant, plate, water), and how it changes with different design geometries. The results show that, for most designs, the latent and sensible heat transfer of the dehumidifier is dominated by the air mass transfer resistance and air heat transfer resistance, respectively. The air mass transfer resistance is also important for the regenerator, but much less so; the change in the desiccant equilibrium humidity ratio due to a change in either temperature or desiccant mass fraction is much higher at the regenerator's higher temperatures. This increases the importance of (1) getting heat from the water to the desiccant/membrane interface, and (2) diffusing salt ions quickly away from the desiccant/membrane interface. The membrane heat transfer and water heat transfer resistances were found to be the least important. These results can help inform decisions about what simplifying assumptions to make in numerical models, and can also help in designing these exchangers by understanding which resistances are most important.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Numerical simulation of falling film sensible heat transfer over round horizontal tubes

Numerical simulations are performed to explore the heat transfer characteristics of falling films over horizontal round tubes with uniform heat flux imposed for a range of Reynolds numbers spanning the droplet, jet, and sheet regimes. Simulations results agree well with available experimental measurements. The study analyzes the local as well as average heat transfer behavior under the different flow modes. The numerical results show that the local Nusselt number (Nu) distribution depends on the flow features in each mode and varies substantially in all directions for the respective mode. In the droplet mode, the Nu value varies significantly as the droplet impinges and the remnant liquid-bridge retracts (peak instantaneous Nu near 6), followed by wave propagation over the tube surface with peak Nu around 0.25. For the jet modes, the local maximum in the heat transfer occurs off-center to the impingement location with magnitudes of peak Nu = 3.1 for the inline jet mode and Nu = 2.7 for the staggered jet mode, while on the rest of the tube surface, it has an inverse relation with the liquid film thickness. Substantial variations in the heat transfer value are also recorded in the middle of the two impinging jets with Nu = 0.95 in the inline jet mode where the neighboring jets do not interact, and Nu = 0.60 in the crest region of the staggered jet mode where the neighboring jets interact with each other. In the sheet mode, the Nu was seen to depend on the thickness of the liquid waves traversing over the tube surface. Lower Nu values were recorded beneath the crest location of the liquid waves, which increases (1.4–11.6% depending on circumferential location) abruptly in magnitude at the advancing fronts of the waves. The temperature distribution in the liquid film in each of the modes was examined to evaluate the mechanism of heat transfer process. This study also compares the local heat transfer coefficient distribution with the analytical heat transfer models derived to predict heat transfer performance over horizontal tube surfaces.

42 ENGINEERING↗

DOE OSTI2025

Revealing the Influence of Binding Motifs on Electron Transfer and Recombination Kinetics for CdSe Quantum Dots Functionalized with a Modified Viologen

Anchoring of molecules to the surfaces of semiconductor nanocrystals (NCs) presents an opportunity to leverage the precise synthetic tunability of molecular function and the remarkable light harvesting properties of NCs to drive photochemical reactions. However, charge transfer between the two species depends not only on the energy level alignments but also on the details of their binding interactions, which are difficult to probe. Here, in this work, we characterize the binding between CdSe quantum dots (QDs) and a new phosphonated derivative of the electron acceptor methyl viologen, designed to attach to the QD surface via the phosphonate group. We use isothermal titration calorimetry to probe the thermodynamics of the QD–molecule interaction and use the parameters determined therein to analyze transient absorption spectroscopy measurements of forward and back electron transfer from QDs to the viologen. We find that the ligand-like phosphonate binding leads to an electron-transfer rate constant that is 3 orders of magnitude smaller than that for the face-on binding of the bipyridine ring of methyl viologen. Back electron transfer is also significantly slower in the derivative. Interestingly, a minor fraction of the phosphonated derivative also binds in the face-on configuration, with similar forward and back electron transfer kinetics as methyl viologen. Numerical simulations show that the ligand-like binding will lead to significantly improved quantum yields of photocatalysis over a wide range of reaction rates. By independently characterizing binding thermodynamics and charge transfer kinetics, this work reveals how the complexities underlying electron transfer at the NC–molecule interface determine photocatalytic outcomes. This work also represents a step toward controlling forward and back electron transfer kinetics via rational molecular design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2012

Excitonic energy transfer in light-harvesting complexes in purple bacteria

Two distinct approaches, the Frenkel-Dirac time-dependent variation and the Haken-Strobl model, are adopted to study energy transfer dynamics in single-ring and double-ring light-harvesting (LH) systems in purple bacteria. It is found that the inclusion of long-range dipolar interactions in the two methods results in significant increase in intra- or inter-ring exciton transfer efficiency. The dependence of exciton transfer efficiency on trapping positions on single rings of LH2 (B850) and LH1 is similar to that in toy models with nearest-neighbor coupling only. However, owing to the symmetry breaking caused by the dimerization of BChls and dipolar couplings, such dependence has been largely suppressed. In the studies of coupled-ring systems, both methods reveal an interesting role of dipolar interactions in increasing energy transfer efficiency by introducing multiple intra/inter-ring transfer paths. Importantly, the time scale (4 ps) of inter-ring exciton transfer obtained from polaron dynamics is in good agreement with previous studies. In a double-ring LH2 system, non-nearest neighbor interactions can induce symmetry breaking, which leads to global and local minima of the average trapping time in the presence of a non-zero dephasing rate, suggesting that environment dephasing helps preserve quantum coherent energy transfer when the perfect circular symmetry in the hypothetic system is broken. This study reveals that dipolar coupling between chromophores may play an important role in the high energy transfer efficiency in the LH systems of purple bacteria and many other natural photosynthetic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2013

Probing energy transfer events in the light harvesting complex 2 (LH2) of Rhodobacter sphaeroides with two-dimensional spectroscopy

Excitation energy transfer events in the photosynthetic light harvesting complex 2 (LH2) of Rhodobacter sphaeroides are investigated with polarization controlled two-dimensional electronic spectroscopy. A spectrally broadened pulse allows simultaneous measurement of the energy transfer within and between the two absorption bands at 800 nm and 850 nm. The phased all-parallel polarization two-dimensional spectra resolve the initial events of energy transfer by separating the intra-band and inter-band relaxation processes across the two-dimensional map. The internal dynamics of the 800 nm region of the spectra are resolved as a cross peak that grows in on an ultrafast time scale, reflecting energy transfer between higher lying excitations of the B850 chromophores into the B800 states. We utilize a polarization sequence designed to highlight the initial excited state dynamics which uncovers an ultrafast transfer component between the two bands that was not observed in the all-parallel polarization data. We attribute the ultrafast transfer component to energy transfer from higher energy exciton states to lower energy states of the strongly coupled B850 chromophores. Connecting the spectroscopic signature to the molecular structure, we reveal multiple relaxation pathways including a cyclic transfer of energy between the two rings of the complex.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Structural and orientation effects on electronic energy transfer between silicon quantum dots with dopants and with silver adsorbates

Starting from the atomic structure of silicon quantum dots (QDs), and utilizing ab initio electronic structure calculations within the Förster resonance energy transfer (FRET) treatment, a model has been developed to characterize electronic excitation energy transfer between QDs. Electronic energy transfer rates, K{sub EET}, between selected identical pairs of crystalline silicon quantum dots systems, either bare, doped with Al or P, or adsorbed with Ag and Ag{sub 3}, have been calculated and analyzed to extend previous work on light absorption by QDs. The effects of their size and relative orientation on energy transfer rates for each system have also been considered. Using time-dependent density functional theory and the hybrid functional HSE06, the FRET treatment was employed to model electronic energy transfer rates within the dipole-dipole interaction approximation. Calculations with adsorbed Ag show that: (a) addition of Ag increases rates up to 100 times, (b) addition of Ag{sub 3} increases rates up to 1000 times, (c) collinear alignment of permanent dipoles increases transfer rates by an order of magnitude compared to parallel orientation, and (d) smaller QD-size increases transfer due to greater electronic orbitals overlap. Calculations with dopants show that: (a) p-type and n-type dopants enhance energy transfer up to two orders of magnitude, (b) surface-doping with P and center-doping with Al show the greatest rates, and (c) K{sub EET} is largest for collinear permanent dipoles when the dopant is on the outer surface and for parallel permanent dipoles when the dopant is inside the QD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗