Internal energy transfer phenomenon and light-emission properties of γ-LiAlO2 phosphor doped with Mn2+

NASA Astrophysics Data System (ADS)

Wang, Bai-Bin; Chang, Chi-Fen; Yang, Wein-Duo

2013-07-01

γ-LiAlO2:Mn2+ phosphor was synthesized using the cellulose-citric acid sol-gel method, and its light emission and energy transfer properties were investigated. Excitation and emission spectrum analysis revealed a decrease in intensity of the spectrum as the amount of Mn2+ doping increased. Blasse's equation determined the maximum distance for energy transfer between Mn2+ ions as 4.3142 nm. Dexter's theory verifies that the mechanism of energy transfer between Mn2+ ions conforms to an electric dipole and electric quadrupole interaction.

Exploring proton transfer in 1,2,3-triazole-triazolium dimer with ab initio method

NASA Astrophysics Data System (ADS)

Li, Ailin; Yan, Tianying; Shen, Panwen

Ab initio calculations are utilized to search for transition state structures for proton transfer in the 1,2,3-triazole-triazolium complexes on the basis of optimized dimers. The result suggests six transition state structures for single proton transfer in the complexes, most of which are coplanar. The energy barriers, between different stable and transition states structures with zero point energy (ZPE) corrections, show that proton transfer occurs at room temperature with coplanar configuration that has the lowest energy. The results clearly support that reorientation gives triazole flexibility for proton transfer.

Skylight energy balance analysis procedure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dietz, P.S.; Murdoch, J.B.; Pokoski, J.L.

1981-10-01

This paper provides a systematic method for calculating the total, net differential energy balance observed when sections of the roof of a building are replaced with skylights. Among the topics discussed are the effect of solar gains, dome and curb conduction heat transfers, equivalent roof area heat transfers, infiltration heat transfers, artificial lighting energy requirements, and illumination savings from skylights. The paper also provides much of the supplementary information needed to complete these energy calculations. This information appears in the form of appendices, tables, and graphs. 9 refs.

Performance of Frozen Density Embedding for Modeling Hole Transfer Reactions.

PubMed

Ramos, Pablo; Papadakis, Markos; Pavanello, Michele

2015-06-18

We have carried out a thorough benchmark of the frozen density-embedding (FDE) method for calculating hole transfer couplings. We have considered 10 exchange-correlation functionals, 3 nonadditive kinetic energy functionals, and 3 basis sets. Overall, we conclude that with a 7% mean relative unsigned error, the PBE and PW91 functionals coupled with the PW91k nonadditive kinetic energy functional and a TZP basis set constitute the most stable and accurate levels of theory for hole transfer coupling calculations. The FDE-ET method is found to be an excellent tool for computing diabatic couplings for hole transfer reactions.

Experimental insights on the electron transfer and energy transfer processes between Ce{sup 3+}-Yb{sup 3+} and Ce{sup 3+}-Tb{sup 3+} in borate glass

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sontakke, Atul D., E-mail: sontakke.atul.55a@st.kyoto-u.ac.jp; Katayama, Yumiko; Tanabe, Setsuhisa

2015-03-30

A facile method to describe the electron transfer and energy transfer processes among lanthanide ions is presented based on the temperature dependent donor luminescence decay kinetics. The electron transfer process in Ce{sup 3+}-Yb{sup 3+} exhibits a steady rise with temperature, whereas the Ce{sup 3+}-Tb{sup 3+} energy transfer remains nearly unaffected. This feature has been investigated using the rate equation modeling and a methodology for the quantitative estimation of interaction parameters is presented. Moreover, the overall consequences of electron transfer and energy transfer process on donor-acceptor luminescence behavior, quantum efficiency, and donor luminescence decay kinetics are discussed in borate glass host.more » The results in this study propose a straight forward approach to distinguish the electron transfer and energy transfer processes between lanthanide ions in dielectric hosts, which is highly advantageous in view of the recent developments on lanthanide doped materials for spectral conversion, persistent luminescence, and related applications.« less

In vivo imaging of endogenous enzyme activities using luminescent 1,2-dioxetane compounds.

PubMed

Tseng, Jen-Chieh; Kung, Andrew L

2015-06-24

Here we present a non-invasive imaging method for visualizing endogenous enzyme activities in living animals. This optical imaging method is based on an energy transfer principle termed chemically initiated electron exchange luminescence (CIEEL). The light energy is provided by enzymatic activation of metastable 1,2-dioxetane substrates, whose protective groups are removed by hydrolytic enzymes such as β-galactosidase and alkaline phosphatase. In the presence of a nearby fluorescent recipient, the chemical energy within the activated substrate is then transferred via formation of a charge-transfer complex with the fluorophore, a mechanism closely related to glow stick chemistry. Efficient CIEEL energy transfer requires close proximity between the trigger enzyme and the fluorescent recipient. Using cells stained with fluorescent dialkylcarbocyanines as the energy recipients, we demonstrated CIEEL imaging of cellular β-galactosidase or alkaline phosphatase activity. In living animals, we used a similar approach to non-invasively image alkaline phosphatase activity in the peritoneal cavity. In this report, we provide proof-of-concept for CIEEL imaging of in vivo enzymatic activity. In addition, we demonstrate the use of CIEEL energy transfer for visualizing elevated alkaline phosphatase activity associated with tissue inflammation in living animals.

Comparison of 13 equations for determining evapotranspiration from a prairie wetland, Cottonwood Lake Area, North Dakota, USA

USGS Publications Warehouse

Rosenberry, Donald O.; Stannard, David L.; Winter, Thomas C.; Martinez, Margo L.

2004-01-01

Evapotranspiration determined using the energy-budget method at a semi-permanent prairie-pothole wetland in east-central North Dakota, USA was compared with 12 other commonly used methods. The Priestley-Taylor and deBruin-Keijman methods compared best with the energy-budget values; mean differences were less than 0.1 mm d−1, and standard deviations were less than 0.3 mm d−1. Both methods require measurement of air temperature, net radiation, and heat storage in the wetland water. The Penman, Jensen-Haise, and Brutsaert-Stricker methods provided the next-best values for evapotranspiration relative to the energy-budget method. The mass-transfer, deBruin, and Stephens-Stewart methods provided the worst comparisons; the mass-transfer and deBruin comparisons with energy-budget values indicated a large standard deviation, and the deBruin and Stephens-Stewart comparisons indicated a large bias. The Jensen-Haise method proved to be cost effective, providing relatively accurate comparisons with the energy-budget method (mean difference=0.44 mm d−1, standard deviation=0.42 mm d−1) and requiring only measurements of air temperature and solar radiation. The Mather (Thornthwaite) method is the simplest, requiring only measurement of air temperature, and it provided values that compared relatively well with energy-budget values (mean difference=0.47 mm d−1, standard deviation=0.56 mm d−1). Modifications were made to several of the methods to make them more suitable for use in prairie wetlands. The modified Makkink, Jensen-Haise, and Stephens-Stewart methods all provided results that were nearly as close to energy-budget values as were the Priestley-Taylor and deBruin-Keijman methods, and all three of these modified methods only require measurements of air temperature and solar radiation. The modified Hamon method provided values that were within 20 percent of energy-budget values during 95 percent of the comparison periods, and it only requires measurement of air temperature. The mass-transfer coefficient, associated with the commonly used mass-transfer method, varied seasonally, with the largest values occurring during summer.

Gas-liquid transfer data used to analyze hydrophobic hydration and find the nature of the Kauzmann-Tanford hydrophobic factor.

PubMed

Baldwin, Robert L

2012-05-08

Hydrophobic free energy for protein folding is currently measured by liquid-liquid transfer, based on an analogy between the folding process and the transfer of a nonpolar solute from water into a reference solvent. The second part of the analogy (transfer into a nonaqueous solvent) is dubious and has been justified by arguing that transfer out of water probably contributes the major part of the free energy change. This assumption is wrong: transfer out of water contributes no more than half the total, often less. Liquid-liquid transfer of the solute from water to liquid alkane is written here as the sum of 2 gas-liquid transfers: (i) out of water into vapor, and (ii) from vapor into liquid alkane. Both gas-liquid transfers have known free energy values for several alkane solutes. The comparable values of the two different transfer reactions are explained by the values, determined in 1991 for three alkane solutes, of the cavity work and the solute-solvent interaction energy. The transfer free energy is the difference between the positive cavity work and the negative solute-solvent interaction energy. The interaction energy has similar values in water and liquid alkane that are intermediate in magnitude between the cavity work in water and in liquid alkane. These properties explain why the transfer free energy has comparable values (with opposite signs) in the two transfers. The current hydrophobic free energy is puzzling and poorly defined and needs a new definition and method of measurement.

Gas-liquid transfer data used to analyze hydrophobic hydration and find the nature of the Kauzmann-Tanford hydrophobic factor

PubMed Central

Baldwin, Robert L.

2012-01-01

Hydrophobic free energy for protein folding is currently measured by liquid-liquid transfer, based on an analogy between the folding process and the transfer of a nonpolar solute from water into a reference solvent. The second part of the analogy (transfer into a nonaqueous solvent) is dubious and has been justified by arguing that transfer out of water probably contributes the major part of the free energy change. This assumption is wrong: transfer out of water contributes no more than half the total, often less. Liquid-liquid transfer of the solute from water to liquid alkane is written here as the sum of 2 gas-liquid transfers: (i) out of water into vapor, and (ii) from vapor into liquid alkane. Both gas-liquid transfers have known free energy values for several alkane solutes. The comparable values of the two different transfer reactions are explained by the values, determined in 1991 for three alkane solutes, of the cavity work and the solute-solvent interaction energy. The transfer free energy is the difference between the positive cavity work and the negative solute-solvent interaction energy. The interaction energy has similar values in water and liquid alkane that are intermediate in magnitude between the cavity work in water and in liquid alkane. These properties explain why the transfer free energy has comparable values (with opposite signs) in the two transfers. The current hydrophobic free energy is puzzling and poorly defined and needs a new definition and method of measurement. PMID:22529345

Molecular-dynamics evaluation of fluid-phase equilibrium properties by a novel free-energy perturbation approach: Application to gas solubility and vapor pressure of liquid hexane

NASA Astrophysics Data System (ADS)

Kuwajima, Satoru; Kikuchi, Hiroaki; Fukuda, Mitsuhiro

2006-03-01

A novel free-energy perturbation method is developed for the computation of the free energy of transferring a molecule between fluid phases. The methodology consists in drawing a free-energy profile of the target molecule moving across a binary-phase structure built in the computer. The novelty of the method lies in the difference of the definition of the free-energy profile from the common definition. As an important element of the method, the process of making a correction to the transfer free energy with respect to the cutoff of intermolecular forces is elucidated. In order to examine the performance of the method in the application to fluid-phase equilibrium properties, molecular-dynamics computations are carried out for the evaluation of gas solubility and vapor pressure of liquid n-hexane at 298.15K. The gas species treated are methane, ethane, propane, and n-butane, with the gas solubility expressed as Henry's constant. It is shown that the method works fine and calculated results are generally in good agreement with experiments. It is found that the cutoff correction is strikingly large, constituting a dominant part of the calculated transfer free energy at the cutoff of 8Å.

Influence of intra-pigment vibrations on dynamics of photosynthetic exciton.

PubMed

Sato, Yoshihiro; Doolittle, Brian

2014-11-14

We have numerically investigated the effect of an underdamped intra-pigment vibrational mode on an exciton's quantum coherence and energy transfer efficiency. Our model describes a bacteriochlorophyll a pigment-protein dimer under the conditions at which photosynthetic energy transfer occurs. The dimer is modeled using a theoretical treatment of a vibronic exciton, and its dynamics are numerically analyzed using a non-Markovian and non-perturbative method. We examined the system's response to various values of the Huang-Rhys factor, site energy difference, reorganization energy, and reorganization energy difference. We found that the inclusion of the intra-pigment vibronic mode allows for long-lived oscillatory quantum coherences to occur. This excitonic coherence is robust against static site-energy disorder. The vibrational mode also promotes exciton transfer along the site-energy landscape thus improving the overall energy transfer efficiency.

Solar energy storage and utilization

NASA Technical Reports Server (NTRS)

Yuan, S. W.; Bloom, A. M.

1976-01-01

A method of storing solar energy in the ground for heating residential buildings is described. The method would utilize heat exchanger pipes with a circulating fluid to transfer the energy beneath the surface as well as to extract the stored energy.

Interference of interchromophoric energy-transfer pathways in π-conjugated macrocycles

DOE PAGES

Alfonso Hernandez, Laura; Nelson, Tammie Renee; Gelin, Maxim F.; ...

2016-11-10

The interchromophoric energy-transfer pathways between weakly coupled units in a π-conjugated phenylene–ethynylene macrocycle and its half-ring analogue have been investigated using the nonadiabatic excited-state molecular dynamics approach. To track the flow of electronic transition density between macrocycle units, we formulate a transition density flux analysis adapted from the statistical minimum flow method previously developed to investigate vibrational energy flow. Following photoexcitation, transition density is primarily delocalized on two chromophore units and the system undergoes ultrafast energy transfer, creating a localized excited state on a single unit. In the macrocycle, distinct chromophore units donate transition density to a single acceptor unitmore » but do not interchange transition density among each other. We find that energy transfer in the macrocycle is slower than in the corresponding half ring because of the presence of multiple interfering energy-transfer pathways. Finally, simulation results are validated by modeling the fluorescence anisotropy decay.« less

Time-dependent mean-field determination of the excitation energy in transfer reactions: Application to the reaction 238U on 12C at 6.14 MeV/nucleon

NASA Astrophysics Data System (ADS)

Scamps, G.; Rodríguez-Tajes, C.; Lacroix, D.; Farget, F.

2017-02-01

The internal excitation of nuclei after multinucleon transfer is estimated by using the time-dependent mean-field theory. Transfer probabilities for each channel as well as the energy loss after reseparation are calculated. By combining these two pieces of information, we show that the excitation energy distribution of the transfer fragments can be obtained separately for the different transfer channels. The method is applied to the reaction involving a 238U beam on a 12C target, which has recently been measured at GANIL. It is shown that the excitation energy calculated with the microscopic theory compares well with the experimental observation, provided that the competition with fusion is properly taken into account. The reliability of the excitation energy is further confirmed by the comparison with the phenomenological heavy-ion phase-space model at higher center-of-mass energies.

Quantifying highly efficient incoherent energy transfer in perylene-based multichromophore arrays.

PubMed

Webb, James E A; Chen, Kai; Prasad, Shyamal K K; Wojciechowski, Jonathan P; Falber, Alexander; Thordarson, Pall; Hodgkiss, Justin M

2016-01-21

Multichromophore perylene arrays were designed and synthesized to have extremely efficient resonance energy transfer. Using broadband ultrafast photoluminescence and transient absorption spectroscopies, transfer timescales of approximately 1 picosecond were resolved, corresponding to efficiencies of up to 99.98%. The broadband measurements also revealed spectra corresponding to incoherent transfer between localized states. Polarization resolved spectroscopy was used to measure the dipolar angles between donor and acceptor chromophores, thereby enabling geometric factors to be fixed when assessing the validity of Förster theory in this regime. Förster theory was found to predict the correct magnitude of transfer rates, with measured ∼2-fold deviations consistent with the breakdown of the point-dipole approximation at close approach. The materials presented, along with the novel methods for quantifying ultrahigh energy transfer efficiencies, will be valuable for applications demanding extremely efficient energy transfer, including fluorescent solar concentrators, optical gain, and photonic logic devices.

Comparison of vibrational conductivity and radiative energy transfer methods

NASA Astrophysics Data System (ADS)

Le Bot, A.

2005-05-01

This paper is concerned with the comparison of two methods well suited for the prediction of the wideband response of built-up structures subjected to high-frequency vibrational excitation. The first method is sometimes called the vibrational conductivity method and the second one is rather known as the radiosity method in the field of acoustics, or the radiative energy transfer method. Both are based on quite similar physical assumptions i.e. uncorrelated sources, mean response and high-frequency excitation. Both are based on analogies with some equations encountered in the field of heat transfer. However these models do not lead to similar results. This paper compares the two methods. Some numerical simulations on a pair of plates joined along one edge are provided to illustrate the discussion.

A comparison of partially specular radiosity and ray tracing for room acoustics modeling

NASA Astrophysics Data System (ADS)

Beamer, C. Walter; Muehleisen, Ralph T.

2005-04-01

Partially specular (PS) radiosity is an extended form of the general radiosity method. Acoustic radiosity is a form of bulk transfer of radiant acoustic energy. This bulk transfer is accomplished through a system of energy balance equations that relate the bulk energy transfer of each surface in the system to all other surfaces in the system. Until now acoustic radiosity has been limited to modeling only diffuse surface reflection. The new PS acoustic radiosity method can model all real surface types, diffuse, specular and everything in between. PS acoustic radiosity also models all real source types and distributions, not just point sources. The results of the PS acoustic radiosity method are compared to those of well known ray tracing programs. [Work supported by NSF.

Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru2+-Ru3+ Self-Exchange Electron Transfer.

PubMed

Zeng, Xiancheng; Hu, Xiangqian; Yang, Weitao

2012-12-11

A fragment-based fractional number of electron (FNE) approach, is developed to study entire electron transfer (ET) processes from the electron donor region to the acceptor region in condensed phase. Both regions are described by the density-fragment interaction (DFI) method while FNE as an efficient ET order parameter is applied to simulate the electron transfer process. In association with the QM/MM energy expression, the DFI-FNE method is demonstrated to describe ET processes robustly with the Ru 2+ -Ru 3+ self-exchange ET as a proof-of-concept example. This method allows for systematic calculations of redox free energies, reorganization energies, and electronic couplings, and the absolute ET rate constants within the Marcus regime.

Resonant-cavity antenna for plasma heating

DOEpatents

Perkins, F.W. Jr.; Chiu, S.C.; Parks, P.; Rawls, J.M.

1984-01-10

This invention relates generally to a method and apparatus for transferring energy to a plasma immersed in a magnetic field, and relates particularly to an apparatus for heating a plasma of low atomic number ions to high temperatures by transfer of energy to plasma resonances, particularly the fundamental and harmonics of the ion cyclotron frequency of the plasma ions. This invention transfers energy from an oscillating radio-frequency field to a plasma resonance of a plasma immersed in a magnetic field.

Multinucleon transfer in O,1816,19F+208Pb reactions at energies near the fusion barrier

NASA Astrophysics Data System (ADS)

Rafferty, D. C.; Dasgupta, M.; Hinde, D. J.; Simenel, C.; Simpson, E. C.; Williams, E.; Carter, I. P.; Cook, K. J.; Luong, D. H.; McNeil, S. D.; Ramachandran, K.; Vo-Phuoc, K.; Wakhle, A.

2016-08-01

Background: Nuclear reactions are complex, involving collisions between composite systems where many-body dynamics determines outcomes. Successful models have been developed to explain particular reaction outcomes in distinct energy and mass regimes, but a unifying picture remains elusive. The irreversible transfer of kinetic energy from the relative motion of the collision partners to their internal states, as is known to occur in deep inelastic collisions, has yet to be successfully incorporated explicitly into fully quantal reaction models. The influence of these processes on fusion is not yet quantitatively understood. Purpose: To investigate the population of high excitation energies in transfer reactions at sub-barrier energies, which are precursors to deep inelastic processes, and their dependence on the internuclear separation. Methods: Transfer probabilities and excitation energy spectra have been measured in collisions of O,1816,19F+208Pb , at various energies below and around the fusion barrier, by detecting the backscattered projectile-like fragments in a Δ E -E telescope. Results: The relative yields of different transfer outcomes are strongly driven by Q values, but change with the internuclear separation. In 16O+208Pb , single nucleon transfer dominates, with a strong contribution from -2 p transfer close to the Coulomb barrier, though this channel becomes less significant in relation to the -2 p 2 n transfer channel at larger separations. For 18O+208Pb , the -2 p 2 n channel is the dominant charge transfer mode at all separations. In the reactions with 19F,-3 p 2 n transfer is significant close to the barrier, but falls off rapidly with energy. Multinucleon transfer processes are shown to lead to high excitation energies (up to ˜15 MeV), which is distinct from single nucleon transfer modes which predominantly populate states at low excitation energy. Conclusions: Kinetic energy is transferred into internal excitations following transfer, with this energy being distributed over a larger number of states and to higher excitations with increasing numbers of transferred nucleons. Multinucleon transfer is thus a mechanism by which energy can be dissipated from the relative motion before reaching the fusion barrier radius.

Excitonic energy transfer in light-harvesting complexes in purple bacteria

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ye Jun; Sun Kewei; Zhao Yang

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 beenmore » 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.« less

Singlet oxygen Triplet Energy Transfer based imaging technology for mapping protein-protein proximity in intact cells

PubMed Central

To, Tsz-Leung; Fadul, Michael J.; Shu, Xiaokun

2014-01-01

Many cellular processes are carried out by large protein complexes that can span several tens of nanometers. Whereas Forster resonance energy transfer has a detection range of <10 nm, here we report the theoretical development and experimental demonstration of a new fluorescence imaging technology with a detection range of up to several tens of nanometers: singlet oxygen triplet energy transfer. We demonstrate that our method confirms the topology of a large protein complex in intact cells, which spans from the endoplasmic reticulum to the outer mitochondrial membrane and the matrix. This new method is thus suited for mapping protein proximity in large protein complexes. PMID:24905026

Free-energy analyses of a proton transfer reaction by simulated-tempering umbrella sampling and first-principles molecular dynamics simulations.

PubMed

Mori, Yoshiharu; Okamoto, Yuko

2013-02-01

A simulated tempering method, which is referred to as simulated-tempering umbrella sampling, for calculating the free energy of chemical reactions is proposed. First principles molecular dynamics simulations with this simulated tempering were performed to study the intramolecular proton transfer reaction of malonaldehyde in an aqueous solution. Conformational sampling in reaction coordinate space can be easily enhanced with this method, and the free energy along a reaction coordinate can be calculated accurately. Moreover, the simulated-tempering umbrella sampling provides trajectory data more efficiently than the conventional umbrella sampling method.

SU-C-BRE-07: Sensitivity Analysis of the Threshold Energy for the Creation of Strand Breaks and of Single and Double Strand Break Clustering Conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pater, P

Purpose: To analyse the sensitivity of the creation of strand breaks (SB) to the threshold energy (Eth) and thresholding method and to quantify the impact of clustering conditions on single strand break (SSB) and double strand break (DSB) yields. Methods: Monte Carlo simulations using Geant4-DNA were conducted for electron tracks of 280 eV to 220 keV in a geometrical DNA model composed of nucleosomes of 396 phospho-diester groups (PDGs) each. A strand break was created inside a PDG when the sum of all energy deposits (method 1) or energy transfers (method 2) was higher than Eth or when at leastmore » one interaction deposited (method 3) or transferred (method 4) an energy higher than Eth. SBs were then clustered into SSBs and DSBs using clustering scoring criteria from the literature and compared to our own. Results: The total number of SBs decreases as Eth is increased. In addition, thresholding on the energy transfers (methods 2 and 4) produces a higher SB count than when thresholding on energy deposits (methods 1 and 3). Method 2 produces a step-like function and should be avoided when attempting to optimize Eth. When SBs are grouped into damage patterns, clustering conditions can underestimated SSBs by up to 18 % and DSBs can be overestimated by up to 12 % compared to our own implementation. Conclusion: We show that two often underreported simulation parameters have a non-negligible effect on overall DNA damage yields. First more SBs are counted when using energy transfers to the PDG rather than energy deposits. Also, SBs grouped according to different clustering conditions can influence reported SSB and DSB by as much as 20%. Careful handling of these parameters is required when trying to compare DNA damage yields from different authors. Research funding from the governments of Canada and Quebec. PP acknowledges partial support by the CREATE Medical Physics Research Training Network grant of the Natural Sciences and Engineering Research Council (Grant number: 432290)« less

Visual prosthesis wireless energy transfer system optimal modeling

PubMed Central

2014-01-01

Background Wireless energy transfer system is an effective way to solve the visual prosthesis energy supply problems, theoretical modeling of the system is the prerequisite to do optimal energy transfer system design. Methods On the basis of the ideal model of the wireless energy transfer system, according to visual prosthesis application condition, the system modeling is optimized. During the optimal modeling, taking planar spiral coils as the coupling devices between energy transmitter and receiver, the effect of the parasitic capacitance of the transfer coil is considered, and especially the concept of biological capacitance is proposed to consider the influence of biological tissue on the energy transfer efficiency, resulting in the optimal modeling’s more accuracy for the actual application. Results The simulation data of the optimal model in this paper is compared with that of the previous ideal model, the results show that under high frequency condition, the parasitic capacitance of inductance and biological capacitance considered in the optimal model could have great impact on the wireless energy transfer system. The further comparison with the experimental data verifies the validity and accuracy of the optimal model proposed in this paper. Conclusions The optimal model proposed in this paper has a higher theoretical guiding significance for the wireless energy transfer system’s further research, and provide a more precise model reference for solving the power supply problem in visual prosthesis clinical application. PMID:24428906

Polarimetric signatures of a canopy of dielectric cylinders based on first and second order vector radiative transfer theory

NASA Technical Reports Server (NTRS)

Tsang, Leung; Chan, Chi Hou; Kong, Jin AU; Joseph, James

1992-01-01

Complete polarimetric signatures of a canopy of dielectric cylinders overlying a homogeneous half space are studied with the first and second order solutions of the vector radiative transfer theory. The vector radiative transfer equations contain a general nondiagonal extinction matrix and a phase matrix. The energy conservation issue is addressed by calculating the elements of the extinction matrix and the elements of the phase matrix in a manner that is consistent with energy conservation. Two methods are used. In the first method, the surface fields and the internal fields of the dielectric cylinder are calculated by using the fields of an infinite cylinder. The phase matrix is calculated and the extinction matrix is calculated by summing the absorption and scattering to ensure energy conservation. In the second method, the method of moments is used to calculate the elements of the extinction and phase matrices. The Mueller matrix based on the first order and second order multiple scattering solutions of the vector radiative transfer equation are calculated. Results from the two methods are compared. The vector radiative transfer equations, combined with the solution based on method of moments, obey both energy conservation and reciprocity. The polarimetric signatures, copolarized and depolarized return, degree of polarization, and phase differences are studied as a function of the orientation, sizes, and dielectric properties of the cylinders. It is shown that second order scattering is generally important for vegetation canopy at C band and can be important at L band for some cases.

Site energies and charge transfer rates near pentacene grain boundaries from first-principles calculations

NASA Astrophysics Data System (ADS)

Kobayashi, Hajime; Tokita, Yuichi

2015-03-01

Charge transfer rates near pentacene grain boundaries are derived by calculating the site energies and transfer integrals of 37 pentacene molecules using first-principles calculations. The site energies decrease considerably near the grain boundaries, and electron traps of up to 300 meV and hole barriers of up to 400 meV are generated. The charge transfer rates across the grain boundaries are found to be reduced by three to five orders of magnitude with a grain boundary gap of 4 Å because of the reduction in the transfer integrals. The electron traps and hole barriers also reduce the electron and hole transfer rates by factors of up to 10 and 50, respectively. It is essential to take the site energies into consideration to determine charge transport near the grain boundaries. We show that the complex site energy distributions near the grain boundaries can be represented by an equivalent site energy difference, which is a constant for any charge transfer pass. When equivalent site energy differences are obtained for various grain boundary structures by first-principles calculations, the effects of the grain boundaries on the charge transfer rates are introduced exactly into charge transport simulations, such as the kinetic Monte Carlo method.

Analytic Methods for Predicting Significant Multi-Quanta Effects in Collisional Molecular Energy Transfer

NASA Technical Reports Server (NTRS)

Bieniek, Ronald J.

1996-01-01

Collision-induced transitions can significantly affect molecular vibrational-rotational populations and energy transfer in atmospheres and gaseous systems. This, in turn. can strongly influence convective heat transfer through dissociation and recombination of diatomics. and radiative heat transfer due to strong vibrational coupling. It is necessary to know state-to-state rates to predict engine performance and aerothermodynamic behavior of hypersonic flows, to analyze diagnostic radiative data obtained from experimental test facilities, and to design heat shields and other thermal protective systems. Furthermore, transfer rates between vibrational and translational modes can strongly influence energy flow in various 'disturbed' environments, particularly where the vibrational and translational temperatures are not equilibrated.

Charge transfer kinetics at the solid-solid interface in porous electrodes

NASA Astrophysics Data System (ADS)

Bai, Peng; Bazant, Martin Z.

2014-04-01

Interfacial charge transfer is widely assumed to obey the Butler-Volmer kinetics. For certain liquid-solid interfaces, the Marcus-Hush-Chidsey theory is more accurate and predictive, but it has not been applied to porous electrodes. Here we report a simple method to extract the charge transfer rates in carbon-coated LiFePO4 porous electrodes from chronoamperometry experiments, obtaining curved Tafel plots that contradict the Butler-Volmer equation but fit the Marcus-Hush-Chidsey prediction over a range of temperatures. The fitted reorganization energy matches the Born solvation energy for electron transfer from carbon to the iron redox site. The kinetics are thus limited by electron transfer at the solid-solid (carbon-LixFePO4) interface rather than by ion transfer at the liquid-solid interface, as previously assumed. The proposed experimental method generalizes Chidsey’s method for phase-transforming particles and porous electrodes, and the results show the need to incorporate Marcus kinetics in modelling batteries and other electrochemical systems.

Efficiency transfer using the GEANT4 code of CERN for HPGe gamma spectrometry.

PubMed

Chagren, S; Tekaya, M Ben; Reguigui, N; Gharbi, F

2016-01-01

In this work we apply the GEANT4 code of CERN to calculate the peak efficiency in High Pure Germanium (HPGe) gamma spectrometry using three different procedures. The first is a direct calculation. The second corresponds to the usual case of efficiency transfer between two different configurations at constant emission energy assuming a reference point detection configuration and the third, a new procedure, consists on the transfer of the peak efficiency between two detection configurations emitting the gamma ray in different energies assuming a "virtual" reference point detection configuration. No pre-optimization of the detector geometrical characteristics was performed before the transfer to test the ability of the efficiency transfer to reduce the effect of the ignorance on their real magnitude on the quality of the transferred efficiency. The obtained and measured efficiencies were found in good agreement for the two investigated methods of efficiency transfer. The obtained agreement proves that Monte Carlo method and especially the GEANT4 code constitute an efficient tool to obtain accurate detection efficiency values. The second investigated efficiency transfer procedure is useful to calibrate the HPGe gamma detector for any emission energy value for a voluminous source using one point source detection efficiency emitting in a different energy as a reference efficiency. The calculations preformed in this work were applied to the measurement exercise of the EUROMET428 project. A measurement exercise where an evaluation of the full energy peak efficiencies in the energy range 60-2000 keV for a typical coaxial p-type HpGe detector and several types of source configuration: point sources located at various distances from the detector and a cylindrical box containing three matrices was performed. Copyright © 2015 Elsevier Ltd. All rights reserved.

Luminescence mechanism and energy transfer in doubly-doped BaY2F8:Tm,Nd VUV scintillator

NASA Astrophysics Data System (ADS)

Pejchal, J.; Nikl, M.; Moretti, F.; Vedda, A.; Fukuda, K.; Kawaguchi, N.; Yanagida, T.; Yokota, Y.; Yoshikawa, A.

2010-11-01

Doubly-doped BaY2F8:Tm,Nd scintillation crystals were grown by modified micro-pulling-down method. Nd co-doping was chosen to enhance the energy transfer from the host lattice to the Nd3+ luminescence center via the 5d-levels of Tm3+, due to the overlap of Tm3+ 5d-4f emission spectrum with the Nd3+ 4f-5d absorption. The energy transfer was clearly evidenced in the BaY2F8:Tm,Nd. This process is not complicated by an energy migration to killer centers and/or cross-relaxation. The radioluminescence process is complicated by an energy transfer from the host lattice exciton states to the lower f-levels of Tm3+ ion.

Methods and kits for nucleic acid analysis using fluorescence resonance energy transfer

DOEpatents

Kwok, Pui-Yan; Chen, Xiangning

1999-01-01

A method for detecting the presence of a target nucleotide or sequence of nucleotides in a nucleic acid is disclosed. The method is comprised of forming an oligonucleotide labeled with two fluorophores on the nucleic acid target site. The doubly labeled oligonucleotide is formed by addition of a singly labeled dideoxynucleoside triphosphate to a singly labeled polynucleotide or by ligation of two singly labeled polynucleotides. Detection of fluorescence resonance energy transfer upon denaturation indicates the presence of the target. Kits are also provided. The method is particularly applicable to genotyping.

Efficient Power-Transfer Capability Analysis of the TET System Using the Equivalent Small Parameter Method.

PubMed

Yanzhen Wu; Hu, A P; Budgett, D; Malpas, S C; Dissanayake, T

2011-06-01

Transcutaneous energy transfer (TET) enables the transfer of power across the skin without direct electrical connection. It is a mechanism for powering implantable devices for the lifetime of a patient. For maximum power transfer, it is essential that TET systems be resonant on both the primary and secondary sides, which requires considerable design effort. Consequently, a strong need exists for an efficient method to aid the design process. This paper presents an analytical technique appropriate to analyze complex TET systems. The system's steady-state solution in closed form with sufficient accuracy is obtained by employing the proposed equivalent small parameter method. It is shown that power-transfer capability can be correctly predicted without tedious iterative simulations or practical measurements. Furthermore, for TET systems utilizing a current-fed push-pull soft switching resonant converter, it is found that the maximum energy transfer does not occur when the primary and secondary resonant tanks are "tuned" to the nominal resonant frequency. An optimal turning point exists, corresponding to the system's maximum power-transfer capability when optimal tuning capacitors are applied.

Reducing injection loss in drill strings

DOEpatents

Drumheller, Douglas S.

2004-09-14

A system and method for transferring wave energy into or out of a periodic structure having a characteristic wave impedance profile at a prime frequency, the characteristic wave impedance profile comprising a real portion and an imaginary portion, comprising: locating one or more energy transfer elements each having a wave impedance at the prime frequency approximately equal to the real portion of the characteristic wave impedance at one or more points on the periodic structure with the imaginary portion approximately equaling zero; and employing the one or more energy transfer elements to transfer wave energy into or out of the periodic structure. The energy transfer may be repeaters. Quarter-wave transformers can be provided at one or more points on the periodic structure with the imaginary portion approximately equaling zero to transmit waves across one or more discontinuities. A terminator can be employed for cancellation of waves. The invention substantially eliminates reflections of the wave energy at the prime frequency by joints between sections of the periodic structure.

Ultrasonic power transfer from a spherical acoustic wave source to a free-free piezoelectric receiver: Modeling and experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shahab, S.; Gray, M.; Erturk, A., E-mail: alper.erturk@me.gatech.edu

2015-03-14

Contactless powering of small electronic components has lately received growing attention for wireless applications in which battery replacement or tethered charging is undesired or simply impossible, and ambient energy harvesting is not a viable solution. As an alternative to well-studied methods of contactless energy transfer, such as the inductive coupling method, the use of ultrasonic waves transmitted and received by piezoelectric devices enables larger power transmission distances, which is critical especially for deep-implanted electronic devices. Moreover, energy transfer by means of acoustic waves is well suited in situations where no electromagnetic fields are allowed. The limited literature of ultrasonic acousticmore » energy transfer is mainly centered on proof-of-concept experiments demonstrating the feasibility of this method, lacking experimentally validated modeling efforts for the resulting multiphysics problem that couples the source and receiver dynamics with domain acoustics. In this work, we present fully coupled analytical, numerical, and experimental multiphysics investigations for ultrasonic acoustic energy transfer from a spherical wave source to a piezoelectric receiver bar that operates in the 33-mode of piezoelectricity. The fluid-loaded piezoelectric receiver under free-free mechanical boundary conditions is shunted to an electrical load for quantifying the electrical power output for a given acoustic source strength of the transmitter. The analytical acoustic-piezoelectric structure interaction modeling framework is validated experimentally, and the effects of system parameters are reported along with optimal electrical loading and frequency conditions of the receiver.« less

Path induced coherent energy transfer in light-harvesting complexes in purple bacteria

NASA Astrophysics Data System (ADS)

Sun, Kewei; Ye, Jun; Zhao, Yang

2014-09-01

Features of path dependent energy transfer in a dual-ring light-harvesting (LH2) complexes (B850) system have been examined in detail systematically. The Frenkel-Dirac time dependent variational method with the Davydov D1 Ansatz is employed with detailed evolution of polaron dynamics in real space readily obtained. It is found that the phase of the transmission amplitude through the LH2 complexes plays an important role in constructing the coherent excitonic energy transfer. It is also found that the symmetry breaking caused by the dimerization of bacteriochlorophylls and coherence or correlation between two rings will be conducive in enhancing the exciton transfer efficiency.

Interaction-component analysis of the effects of urea and its alkylated derivatives on the structure of T4-lysozyme

NASA Astrophysics Data System (ADS)

Yamamori, Yu; Matubayasi, Nobuyuki

2017-06-01

The effects of urea and its alkylated derivatives on the structure of T4-lysozyme were analyzed from the standpoint of energetics. Molecular dynamics simulations were conducted with explicit solvent, and the energy-representation method was employed to compute the free energy of transfer of the protein from pure-water solvent to the mixed solvents of water with urea, methylurea, 1,1-dimethylurea, and isopropylurea. Through the decomposition of the transfer free energy into the cosolvent and water contributions, it was observed that the former is partially cancelled by the latter and governs the total free energy of transfer. To determine the interaction component responsible for the transfer energetics, the correlations of the transfer free energy were also examined against the change in the solute-solvent interaction energy upon transfer and the corresponding changes in the electrostatic, van der Waals, and excluded-volume components. It was then found over the set of protein structures ranging from native to (partially) unfolded ones that the transfer free energy changes in parallel with the van der Waals component even when the cosolvent is alkylated. The electrostatic and excluded-volume components play minor roles in the structure modification of the protein, and the denaturing ability of alkylurea is brought by the van der Waals interaction.

Highly Enhanced Electromechanical Stability of Large-Area Graphene with Increased Interfacial Adhesion Energy by Electrothermal-Direct Transfer for Transparent Electrodes.

PubMed

Kim, Jangheon; Kim, Gi Gyu; Kim, Soohyun; Jung, Wonsuk

2016-09-07

Graphene, a two-dimensional sheet of carbon atoms in a hexagonal lattice structure, has been extensively investigated for research and industrial applications as a promising material with outstanding electrical, mechanical, and chemical properties. To fabricate graphene-based devices, graphene transfer to the target substrate with a clean and minimally defective surface is the first step. However, graphene transfer technologies require improvement in terms of uniform transfer with a clean, nonfolded and nontorn area, amount of defects, and electromechanical reliability of the transferred graphene. More specifically, uniform transfer of a large area is a key challenge when graphene is repetitively transferred onto pretransferred layers because the adhesion energy between graphene layers is too low to ensure uniform transfer, although uniform multilayers of graphene have exhibited enhanced electrical and optical properties. In this work, we developed a newly suggested electrothermal-direct (ETD) transfer method for large-area high quality monolayer graphene with less defects and an absence of folding or tearing of the area at the surface. This method delivers uniform multilayer transfer of graphene by repetitive monolayer transfer steps based on high adhesion energy between graphene layers and the target substrate. To investigate the highly enhanced electromechanical stability, we conducted mechanical elastic bending experiments and reliability tests in a highly humid environment. This ETD-transferred graphene is expected to replace commercial transparent electrodes with ETD graphene-based transparent electrodes and devices such as a touch panels with outstanding electromechanical stability.

Heat transfer assembly for a fluorescent lamp and fixture

DOEpatents

Siminovitch, Michael J.; Rubenstein, Francis M.; Whitman, Richard E.

1992-01-01

In a lighting fixture including a lamp and a housing, a heat transfer structure is disclosed for reducing the minimum lamp wall temperature of a fluorescent light bulb. The heat transfer structure, constructed of thermally conductive material, extends from inside the housing to outside the housing, transferring heat energy generated from a fluorescent light bulb to outside the housing where the heat energy is dissipated to the ambient air outside the housing. Also disclosed is a method for reducing minimum lamp wall temperatures. Further disclosed is an improved lighting fixture including a lamp, a housing and the aforementioned heat transfer structure.

Fem Formulation of Heat Transfer in Cylindrical Porous Medium

NASA Astrophysics Data System (ADS)

Azeem; Khaleed, H. M. T.; Soudagar, Manzoor Elahi M.

2017-08-01

Heat transfer in porous medium can be derived from the fundamental laws of flow in porous region ass given by Henry Darcy. The fluid flow and energy transport inside the porous medium can be described with the help of momentum and energy equations. The heat transfer in cylindrical porous medium differs from its counterpart in radial and axial coordinates. The present work is focused to discuss the finite element formulation of heat transfer in cylindrical porous medium. The basic partial differential equations are derived using Darcy law which is the converted into a set of algebraic equations with the help of finite element method. The resulting equations are solved by matrix method for two solution variables involved in the coupled equations.

Transition-density-fragment interaction combined with transfer integral approach for excitation-energy transfer via charge-transfer states

NASA Astrophysics Data System (ADS)

Fujimoto, Kazuhiro J.

2012-07-01

A transition-density-fragment interaction (TDFI) combined with a transfer integral (TI) method is proposed. The TDFI method was previously developed for describing electronic Coulomb interaction, which was applied to excitation-energy transfer (EET) [K. J. Fujimoto and S. Hayashi, J. Am. Chem. Soc. 131, 14152 (2009)] and exciton-coupled circular dichroism spectra [K. J. Fujimoto, J. Chem. Phys. 133, 124101 (2010)]. In the present study, the TDFI method is extended to the exchange interaction, and hence it is combined with the TI method for applying to the EET via charge-transfer (CT) states. In this scheme, the overlap correction is also taken into account. To check the TDFI-TI accuracy, several test calculations are performed to an ethylene dimer. As a result, the TDFI-TI method gives a much improved description of the electronic coupling, compared with the previous TDFI method. Based on the successful description of the electronic coupling, the decomposition analysis is also performed with the TDFI-TI method. The present analysis clearly shows a large contribution from the Coulomb interaction in most of the cases, and a significant influence of the CT states at the small separation. In addition, the exchange interaction is found to be small in this system. The present approach is useful for analyzing and understanding the mechanism of EET.

Coupling radiative heat transfer in participating media with other heat transfer modes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tencer, John; Howell, John R.

The common methods for finding the local radiative flux divergence in participating media through solution of the radiative transfer equation are outlined. The pros and cons of each method are discussed in terms of their speed, ability to handle spectral properties and scattering phenomena, as well as their accuracy in different ranges of media transport properties. The suitability of each method for inclusion in the energy equation to efficiently solve multi-mode thermal transfer problems is discussed. Lastly, remaining topics needing research are outlined.

Coupling radiative heat transfer in participating media with other heat transfer modes

DOE PAGES

Tencer, John; Howell, John R.

2015-09-28

The common methods for finding the local radiative flux divergence in participating media through solution of the radiative transfer equation are outlined. The pros and cons of each method are discussed in terms of their speed, ability to handle spectral properties and scattering phenomena, as well as their accuracy in different ranges of media transport properties. The suitability of each method for inclusion in the energy equation to efficiently solve multi-mode thermal transfer problems is discussed. Lastly, remaining topics needing research are outlined.

Proton transfer pathways, energy landscape, and kinetics in creatine-water systems.

PubMed

Ivchenko, Olga; Whittleston, Chris S; Carr, Joanne M; Imhof, Petra; Goerke, Steffen; Bachert, Peter; Wales, David J

2014-02-27

We study the exchange processes of the metabolite creatine, which is present in both tumorous and normal tissues and has NH2 and NH groups that can transfer protons to water. Creatine produces chemical exchange saturation transfer (CEST) contrast in magnetic resonance imaging (MRI). The proton transfer pathway from zwitterionic creatine to water is examined using a kinetic transition network constructed from the discrete path sampling approach and an approximate quantum-chemical energy function, employing the self-consistent-charge density-functional tight-binding (SCC-DFTB) method. The resulting potential energy surface is visualized by constructing disconnectivity graphs. The energy landscape consists of two distinct regions corresponding to the zwitterionic creatine structures and deprotonated creatine. The activation energy that characterizes the proton transfer from the creatine NH2 group to water was determined from an Arrhenius fit of rate constants as a function of temperature, obtained from harmonic transition state theory. The result is in reasonable agreement with values obtained in water exchange spectroscopy (WEX) experiments.

Förster resonance energy transfer, absorption and emission spectra in multichromophoric systems. III. Exact stochastic path integral evaluation.

PubMed

Moix, Jeremy M; Ma, Jian; Cao, Jianshu

2015-03-07

A numerically exact path integral treatment of the absorption and emission spectra of open quantum systems is presented that requires only the straightforward solution of a stochastic differential equation. The approach converges rapidly enabling the calculation of spectra of large excitonic systems across the complete range of system parameters and for arbitrary bath spectral densities. With the numerically exact absorption and emission operators, one can also immediately compute energy transfer rates using the multi-chromophoric Förster resonant energy transfer formalism. Benchmark calculations on the emission spectra of two level systems are presented demonstrating the efficacy of the stochastic approach. This is followed by calculations of the energy transfer rates between two weakly coupled dimer systems as a function of temperature and system-bath coupling strength. It is shown that the recently developed hybrid cumulant expansion (see Paper II) is the only perturbative method capable of generating uniformly reliable energy transfer rates and emission spectra across a broad range of system parameters.

Studies on the interaction between 7-(dimethyl amino)-4-(trifluoromethyl)-2H-1-benzopyran-2-one and cadmium sulfide quantum dots

NASA Astrophysics Data System (ADS)

Kuriakose, Alina C.; Pradeep, C.; Nampoori, V. P. N.; Thomas, Sheenu

2018-04-01

Quantum dots (QDs) are well known for their optical properties which differ from those of bulk semiconductors. Herein, we have created an energy transfer platform that combines CdS QDs with a coumarin based dye C485 [7-(dimethyl amino)-4-(trifluoromethyl)-2H-1-benzopyran-2-one]. Spectroscopic studies of energy transfer between the dye donor and CdS QDs as acceptors reveal the occurrence of dynamic quenching. Analysis of the steady-state and time resolved fluorescence measurements of C485 in the presence of CdS QDs infers fluorescence resonance (Förster type) energy transfer (FRET) as responsible for the quenching phenomena. The energy transfer efficiency as well as energy transfer distance for the donor-acceptor pair is calculated using steady-state fluorescence method. Luminescence enhancement of CdS QDs play a critical role in device performance for solar applications and also in the field of biological applications.

Vectorial photoinduced energy transfer between boron-dipyrromethene (Bodipy) chromophores across a fluorene bridge.

PubMed

Puntoriero, Fausto; Nastasi, Francesco; Campagna, Sebastiano; Bura, Thomas; Ziessel, Raymond

2010-08-02

A series of novel multichromophoric, luminescent compounds has been prepared, and their absorption spectra, luminescence properties (both at 77 K in rigid matrix and at 298 K in fluid solution), and photoinduced intercomponent energy-transfer processes have been studied. The series contains two new multichromophoric systems 1 and 2, each one containing two different boron-dipyrromethene (Bodipy) subunits and one bridging fluorene species, and two fluorene-Bodipy bichromophoric species, 6 and 7. Three monochromophoric compounds, 3, 4, and 5, used as precursors in the synthetic process, were also fully characterized. The absorption spectra of the multichromophoric compounds are roughly the summation of the absorption spectra of their individual components, thus demonstrating the supramolecular nature of the assemblies. Luminescence studies show that quantitative energy transfer occurs in 6 and 7 from the fluorene chromophore to the Bodipy dyes. Luminescence studies, complemented by transient-absorption spectroscopy studies, also indicate that efficient inter-Bodipy energy transfer across the rigid fluorene spacer takes place in 1 and 2, with rate constants, evaluated by several experimental methods, between 2.0 and 7.0 x 10(9) s(-1). Such an inter-Bodipy energy transfer appears to be governed by the Förster mechanism. By taking advantage of the presence of various protonable sites in the substituents of the lower-energy Bodipy subunit of 1 and 2, the effect of protonation on the energy-transfer rates has also been investigated. The results suggest that control of energy-transfer rate and efficiency of inter-Bodipy energy transfer in this type of systems can be achieved by an external, reversible input.

Energy transfer of nucleic acid products

NASA Astrophysics Data System (ADS)

Jung, Paul M.; Hu, Hsiang-Yun; Khalil, Omar S.

1995-04-01

Fluorescence energy transfer was investigated as a homogeneous detection method for the gapped ligase chain reaction (G-LCR). Oligonucleotides of a Chlamydia trachomatic G-LCR probe set were labeled with fluorescein as the donor and Texas Red as the acceptor fluorophore. Amplification and detection of 10 molecules of synthetic target was demonstrated in spiked urine samples.

Charge transfer in low-energy collisions of H with He+ and H+ with He in excited states

NASA Astrophysics Data System (ADS)

Loreau, J.; Ryabchenko, S.; Muñoz Burgos, J. M.; Vaeck, N.

2018-04-01

The charge transfer process in collisions of excited (n = 2, 3) hydrogen atoms with He+ and in collisions of excited helium atoms with H+ is studied theoretically. A combination of a fully quantum-mechanical method and a semi-classical approach is employed to calculate the charge-exchange cross sections at collision energies from 0.1 eV u‑1 up to 1 keV u‑1. These methods are based on accurate ab initio potential energy curves and non-adiabatic couplings for the molecular ion HeH+. Charge transfer can occur either in singlet or in triplet states, and the differences between the singlet and triplet spin manifolds are discussed. The dependence of the cross section on the quantum numbers n and l of the initial state is demonstrated. The isotope effect on the charge transfer cross sections, arising at low collision energy when H is substituted by D or T, is investigated. Rate coefficients are calculated for all isotopes up to 106 K. Finally, the impact of the present calculations on models of laboratory plasmas is discussed.

The Shock and Vibration Digest. Volume 14, Number 8

DTIC Science & Technology

1982-08-01

generating interest in averaged transfer functions. Broadband transfer functions are derived using the methods of statistical energy analysis (SEA...Accelerometer, Endevco Corp., San Juan Capis- trano,CA(1982). 7. Lyon, R.H., Statistical Energy Analysis of Dy- namical Systems, MIT Press, Cambridge, MA...A fairly new technique known as statistical energy analysis , or SEA, [35-44] has been useful for many problems of noise transmission. The difficulty

Ion imaging study of dissociative charge transfer in the N{sub 2}{sup +}+ CH{sub 4} system

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pei Linsen; Farrar, James M.

The velocity map ion imaging method is applied to the dissociative charge transfer reactions of N{sub 2}{sup +} with CH{sub 4} studied in crossed beams. The velocity space images are collected at four collision energies between 0.5 and 1.5 eV, providing both product kinetic energy and angular distributions for the reaction products CH{sub 3}{sup +} and CH{sub 2}{sup +}. The general shapes of the images are consistent with long range electron transfer from CH{sub 4} to N{sub 2}{sup +} preceding dissociation, and product kinetic energy distributions are consistent with energy resonance in the initial electron transfer step. The branching ratiomore » for CH{sub 3}{sup +}:CH{sub 2}{sup +} is 85:15 over the full collision energy range, consistent with literature reports.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alfonso Hernandez, Laura; Nelson, Tammie Renee; Gelin, Maxim F.

The interchromophoric energy-transfer pathways between weakly coupled units in a π-conjugated phenylene–ethynylene macrocycle and its half-ring analogue have been investigated using the nonadiabatic excited-state molecular dynamics approach. To track the flow of electronic transition density between macrocycle units, we formulate a transition density flux analysis adapted from the statistical minimum flow method previously developed to investigate vibrational energy flow. Following photoexcitation, transition density is primarily delocalized on two chromophore units and the system undergoes ultrafast energy transfer, creating a localized excited state on a single unit. In the macrocycle, distinct chromophore units donate transition density to a single acceptor unitmore » but do not interchange transition density among each other. We find that energy transfer in the macrocycle is slower than in the corresponding half ring because of the presence of multiple interfering energy-transfer pathways. Finally, simulation results are validated by modeling the fluorescence anisotropy decay.« less

Far-Zone Resonant Energy Transfer in X-ray Photoemission as a Structure Determination Tool.

PubMed

Céolin, Denis; Rueff, Jean-Pascal; Zimin, Andrey; Morin, Paul; Kimberg, Victor; Polyutov, Sergey; Ågren, Hans; Gel'mukhanov, Faris

2017-06-15

Near-zone Förster resonant energy transfer is the main effect responsible for excitation energy flow in the optical region and is frequently used to obtain structural information. In the hard X-ray region, the Förster law is inadequate because the wavelength is generally shorter than the distance between donors and acceptors; hence, far-zone resonant energy transfer (FZRET) becomes dominant. We demonstrate the characteristics of X-ray FZRET and its fundamental differences with the ordinary near-zone resonant energy-transfer process in the optical region by recording and analyzing two qualitatively different systems: high-density CuO polycrystalline powder and SF 6 diluted gas. We suggest a method to estimate geometrical structure using X-ray FZRET employing as a ruler the distance-dependent shift of the acceptor core ionization potential induced by the Coulomb field of the core-ionized donor.

Gunshot energy transfer profile in ballistic gelatine, determined with computed tomography using the total crack length method.

PubMed

Bolliger, Stephan A; Thali, Michael J; Bolliger, Michael J; Kneubuehl, Beat P

2010-11-01

By measuring the total crack lengths (TCL) along a gunshot wound channel simulated in ordnance gelatine, one can calculate the energy transferred by a projectile to the surrounding tissue along its course. Visual quantitative TCL analysis of cut slices in ordnance gelatine blocks is unreliable due to the poor visibility of cracks and the likely introduction of secondary cracks resulting from slicing. Furthermore, gelatine TCL patterns are difficult to preserve because of the deterioration of the internal structures of gelatine with age and the tendency of gelatine to decompose. By contrast, using computed tomography (CT) software for TCL analysis in gelatine, cracks on 1-cm thick slices can be easily detected, measured and preserved. In this, experiment CT TCL analyses were applied to gunshots fired into gelatine blocks by three different ammunition types (9-mm Luger full metal jacket, .44 Remington Magnum semi-jacketed hollow point and 7.62 × 51 RWS Cone-Point). The resulting TCL curves reflected the three projectiles' capacity to transfer energy to the surrounding tissue very accurately and showed clearly the typical energy transfer differences. We believe that CT is a useful tool in evaluating gunshot wound profiles using the TCL method and is indeed superior to conventional methods applying physical slicing of the gelatine.

Heat transfer assembly for a fluorescent lamp and fixture

DOEpatents

Siminovitch, M.J.; Rubenstein, F.M.; Whitman, R.E.

1992-12-29

In a lighting fixture including a lamp and a housing, a heat transfer structure is disclosed for reducing the minimum lamp wall temperature of a fluorescent light bulb. The heat transfer structure, constructed of thermally conductive material, extends from inside the housing to outside the housing, transferring heat energy generated from a fluorescent light bulb to outside the housing where the heat energy is dissipated to the ambient air outside the housing. Also disclosed is a method for reducing minimum lamp wall temperatures. Further disclosed is an improved lighting fixture including a lamp, a housing and the aforementioned heat transfer structure. 11 figs.

Methods and compositions for the upconversion of light

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baldo, Marc A.; Congreve, Daniel N.; Thompson, Nicholas John

The present invention generally relates to composition and methods for upconverting light. In some embodiments, the composition and methods comprise an organic material, a nanocrystal, and a ligand capable of facilitating energy transfer between the nanocrystal and the organic material. In certain embodiments, the nanocrystal has a first excited energy state with an energy greater than a triplet state of the organic material. The organic material, in some embodiments, may be aromatic and/or include one or more pi-conjugated carbon-carbon double bonds. In some cases, incident light may be absorbed by the nanocrystal to produce triplet excitons. The triplet excitons maymore » then transfer from the nanocrystal to the organic material and undergo triplet-triplet annihilation, creating a singlet state of approximately twice the energy of the triplet exciton. In certain embodiments, the singlet state fluoresces, resulting in the formation of a high energy photon.« less

Nanoparticles for heat transfer and thermal energy storage

DOEpatents

Singh, Dileep; Cingarapu, Sreeram; Timofeeva, Elena V.; Moravek, Michael

2015-07-14

An article of manufacture and method of preparation thereof. The article of manufacture and method of making the article includes an eutectic salt solution suspensions and a plurality of nanocrystalline phase change material particles having a coating disposed thereon and the particles capable of undergoing the phase change which provides increase in thermal energy storage. In addition, other articles of manufacture can include a nanofluid additive comprised of nanometer-sized particles consisting of copper decorated graphene particles that provide advanced thermal conductivity to heat transfer fluids.

A quantum mechanical-Poisson-Boltzmann equation approach for studying charge flow between ions and a dielectric continuum

NASA Astrophysics Data System (ADS)

Gogonea, Valentin; Merz, Kenneth M.

2000-02-01

This paper presents a theoretical model for the investigation of charge transfer between ions and a solvent treated as a dielectric continuum media. The method is a combination of a semiempirical effective Hamiltonian with a modified Poisson-Boltzmann equation which includes charge transfer in the form of a surface charge density positioned at the dielectric interface. The new Poisson-Boltzmann equation together with new boundary conditions results in a new set of equations for the electrostatic potential (or polarization charge densities). Charge transfer adds a new free energy component to the solvation free energy term, which accounts for all interactions between the transferred charge at the dielectric interface, the solute wave function and the solvent polarization charges. Practical calculations on a set of 19 anions and 17 cations demonstrate that charge exchange with a dielectric is present and it is in the range of 0.06-0.4 eu. Furthermore, the pattern of the magnitudes of charge transfer can be related to the acid-base properties of the ions in many cases, but exceptions are also found. Finally, we show that the method leads to an energy decomposition scheme of the total electrostatic energy, which can be used in mechanistic studies on protein and DNA interaction with water.

[Modeling and analysis of volume conduction based on field-circuit coupling].

PubMed

Tang, Zhide; Liu, Hailong; Xie, Xiaohui; Chen, Xiufa; Hou, Deming

2012-08-01

Numerical simulations of volume conduction can be used to analyze the process of energy transfer and explore the effects of some physical factors on energy transfer efficiency. We analyzed the 3D quasi-static electric field by the finite element method, and developed A 3D coupled field-circuit model of volume conduction basing on the coupling between the circuit and the electric field. The model includes a circuit simulation of the volume conduction to provide direct theoretical guidance for energy transfer optimization design. A field-circuit coupling model with circular cylinder electrodes was established on the platform of the software FEM3.5. Based on this, the effects of electrode cross section area, electrode distance and circuit parameters on the performance of volume conduction system were obtained, which provided a basis for optimized design of energy transfer efficiency.

Use of thulium-sensitized rare earth-doped low phonon energy crystalline hosts for IR sources.

PubMed

Ganem, Joseph; Bowman, Steven R

2013-11-01

Crystalline hosts with low phonon energies enable novel energy transfer processes when doped with rare earth ions. Two applications of energy transfer for rare earth ions in thulium-sensitized low phonon energy crystals that result in infrared luminescence are discussed. One application is an endothermic, phonon-assisted cross-relaxation process in thulium-doped yttrium chloride that converts lattice phonons to infrared emission, which raises the possibility of a fundamentally new method for achieving solid-state optical cooling. The other application is an optically pumped mid-IR phosphor using thulium-praseodymium-doped potassium lead chloride that converts 805-nm diode light to broadband emission from 4,000 to 5,500 nm. These two applications in chloride crystals are discussed in terms of critical radii calculated from Forster-Dexter energy transfer theory. It is found that the critical radii for electric dipole-dipole interactions in low phonon energy chloride crystals are comparable to those in conventional oxide and fluoride crystals. It is the reduction in multi-phonon relaxation rates in chloride crystals that enable these additional energy transfer processes and infrared luminescence.

Use of thulium-sensitized rare earth-doped low phonon energy crystalline hosts for IR sources

NASA Astrophysics Data System (ADS)

Ganem, Joseph; Bowman, Steven R.

2013-11-01

Crystalline hosts with low phonon energies enable novel energy transfer processes when doped with rare earth ions. Two applications of energy transfer for rare earth ions in thulium-sensitized low phonon energy crystals that result in infrared luminescence are discussed. One application is an endothermic, phonon-assisted cross-relaxation process in thulium-doped yttrium chloride that converts lattice phonons to infrared emission, which raises the possibility of a fundamentally new method for achieving solid-state optical cooling. The other application is an optically pumped mid-IR phosphor using thulium-praseodymium-doped potassium lead chloride that converts 805-nm diode light to broadband emission from 4,000 to 5,500 nm. These two applications in chloride crystals are discussed in terms of critical radii calculated from Forster-Dexter energy transfer theory. It is found that the critical radii for electric dipole-dipole interactions in low phonon energy chloride crystals are comparable to those in conventional oxide and fluoride crystals. It is the reduction in multi-phonon relaxation rates in chloride crystals that enable these additional energy transfer processes and infrared luminescence.

Use of thulium-sensitized rare earth-doped low phonon energy crystalline hosts for IR sources

PubMed Central

2013-01-01

Crystalline hosts with low phonon energies enable novel energy transfer processes when doped with rare earth ions. Two applications of energy transfer for rare earth ions in thulium-sensitized low phonon energy crystals that result in infrared luminescence are discussed. One application is an endothermic, phonon-assisted cross-relaxation process in thulium-doped yttrium chloride that converts lattice phonons to infrared emission, which raises the possibility of a fundamentally new method for achieving solid-state optical cooling. The other application is an optically pumped mid-IR phosphor using thulium-praseodymium-doped potassium lead chloride that converts 805-nm diode light to broadband emission from 4,000 to 5,500 nm. These two applications in chloride crystals are discussed in terms of critical radii calculated from Forster-Dexter energy transfer theory. It is found that the critical radii for electric dipole-dipole interactions in low phonon energy chloride crystals are comparable to those in conventional oxide and fluoride crystals. It is the reduction in multi-phonon relaxation rates in chloride crystals that enable these additional energy transfer processes and infrared luminescence. PMID:24180684

Efficient Nd3+→Yb3+ energy transfer processes in high phonon energy phosphate glasses for 1.0 μm Yb3+ laser

NASA Astrophysics Data System (ADS)

Rivera-López, F.; Babu, P.; Basavapoornima, Ch.; Jayasankar, C. K.; Lavín, V.

2011-06-01

Efficient Nd3+→Yb3+ resonant and phonon-assisted energy transfer processes have been observed in phosphate glasses and have been studied using steady-state and time-resolved optical spectroscopies. Results indicate that the energy transfer occurs via nonradiative electric dipole-dipole processes and is enhanced with the concentration of Yb3+ acceptor ions, having an efficiency higher than 75% for the glass doped with 1 mol% of Nd2O3 and 4 mol% of Yb2O3. The luminescence decay curves show a nonexponential character and the energy transfer microscopic parameter calculated with the Inokuti-Hirayama model gives a value of 240 × 10-40 cm6 s-1, being one of the highest reported in the literature for Nd3+-Yb3+ co-doped matrices. From the steady-state experimental absorption and emission cross-sections, a general expression for estimating the microscopic energy transfer parameter is proposed based upon the theoretical methods developed by Miyakawa and Dexter and Tarelho et al. This expression takes into account all the resonant mechanisms involved in an energy transfer processes together with other phonon-assisted nonvanishing overlaps. The value of the Nd3+→Yb3+ energy transfer microscopic parameter has been calculated to be 200 × 10-40 cm6 s-1, which is in good agreement with that obtained from the Inokuti-Hirayama fitting. These results show the importance of the nonresonant phonon-assisted Nd3+→Yb3+ energy transfer processes and the great potential of these glasses as active matrices in the development of multiple-pump-channel Yb3+ lasers.

Energy transfer between two vacuum-gapped metal plates: Coulomb fluctuations and electron tunneling

NASA Astrophysics Data System (ADS)

Zhang, Zu-Quan; Lü, Jing-Tao; Wang, Jian-Sheng

2018-05-01

Recent experimental measurements for near-field radiative heat transfer between two bodies have been able to approach the gap distance within 2 nm , where the contributions of Coulomb fluctuation and electron tunneling are comparable. Using the nonequilibrium Green's function method in the G0W0 approximation, based on a tight-binding model, we obtain for the energy current a Caroli formula from the Meir-Wingreen formula in the local equilibrium approximation. Also, the Caroli formula is consistent with the evanescent part of the heat transfer from the theory of fluctuational electrodynamics. We go beyond the local equilibrium approximation to study the energy transfer in the crossover region from electron tunneling to Coulomb fluctuation based on a numerical calculation.

A Unified Theory for the Blue- and Red-Shifting Phenomena in Hydrogen and Halogen Bonds.

PubMed

Wang, Changwei; Danovich, David; Shaik, Sason; Mo, Yirong

2017-04-11

Typical hydrogen and halogen bonds exhibit red-shifts of their vibrational frequencies upon the formation of hydrogen and halogen bonding complexes (denoted as D···Y-A, Y = H and X). The finding of blue-shifts in certain complexes is of significant interest, which has led to numerous studies of the origins of the phenomenon. Because charge transfer mixing (i.e., hyperconjugation in bonding systems) has been regarded as one of the key forces, it would be illuminating to compare the structures and vibrational frequencies in bonding complexes with the charge transfer effect "turned on" and "turned off". Turning off the charge transfer mixing can be achieved by employing the block-localized wave function (BLW) method, which is an ab initio valence bond (VB) method. Further, with the BLW method, the overall stability gained in the formation of a complex can be analyzed in terms of a few physically meaningful terms. Thus, the BLW method provides a unified and physically lucid way to explore the nature of red- and blue-shifting phenomena in both hydrogen and halogen bonding complexes. In this study, a direct correlation between the total stability and the variation of the Y-A bond length is established based on our BLW computations, and the consistent roles of all energy components are clarified. The n(D) → σ*(Y-A) electron transfer stretches the Y-A bond, while the polarization due to the approach of interacting moieties reduces the HOMO-LUMO gap and results in a stronger orbital mixing within the YA monomer. As a consequence, both the charge transfer and polarization stabilize bonding systems with the Y-A bond stretched and red-shift the vibrational frequency of the Y-A bond. Notably, the energy of the frozen wave function is the only energy component which prefers the shrinking of the Y-A bond and thus is responsible for the associated blue-shifting. The total variations of the Y-A bond length and the corresponding stretching vibrational frequency are thus determined by the competition between the frozen-energy term and the sum of polarization and charge transfer energy terms. Because the frozen energy is composed of electrostatic and Pauli exchange interactions and frequency shifting is a long-range phenomenon, we conclude that long-range electrostatic interaction is the driving force behind the frozen energy term.

The Nonlinear Spring and Energy Conservation.

ERIC Educational Resources Information Center

Sherfinski, John

1989-01-01

Describes an air track experiment demonstrating the transfer of mechanical energy from elastic potential to kinetic. Discusses four methods for calculating energy stored in the spring. Included are pictures, typical data, and graphs. (YP)

The analytical transfer matrix method for PT-symmetric complex potential

NASA Astrophysics Data System (ADS)

Naceri, Leila; Hammou, Amine B.

2017-07-01

We have extended the analytical transfer matrix (ATM) method to solve quantum mechanical bound state problems with complex PT-symmetric potentials. Our work focuses on a class of models studied by Bender and Jones, we calculate the energy eigenvalues, discuss the critical values of g and compare the results with those obtained from other methods such as exact numerical computation and WKB approximation method.

Vibration damping and heat transfer using material phase changes

NASA Technical Reports Server (NTRS)

Kloucek, Petr (Inventor); Reynolds, Daniel R. (Inventor)

2009-01-01

A method and apparatus wherein phase changes in a material can dampen vibrational energy, dampen noise and facilitate heat transfer. One embodiment includes a method for damping vibrational energy in a body. The method comprises attaching a material to the body, wherein the material comprises a substrate, a shape memory alloy layer, and a plurality of temperature change elements. The method further comprises sensing vibrations in the body. In addition, the method comprises indicating to at least a portion of the temperature change elements to provide a temperature change in the shape memory alloy layer, wherein the temperature change is sufficient to provide a phase change in at least a portion of the shape memory alloy layer, and further wherein the phase change consumes a sufficient amount of kinetic energy to dampen at least a portion of the vibrational energy in the body. In other embodiments, the shape memory alloy layer is a thin film. Additional embodiments include a sensor connected to the material.

Vibration damping and heat transfer using material phase changes

DOEpatents

Kloucek, Petr [Houston, TX; Reynolds, Daniel R [Oakland, CA

2009-03-24

A method and apparatus wherein phase changes in a material can dampen vibrational energy, dampen noise and facilitate heat transfer. One embodiment includes a method for damping vibrational energy in a body. The method comprises attaching a material to the body, wherein the material comprises a substrate, a shape memory alloy layer, and a plurality of temperature change elements. The method further comprises sensing vibrations in the body. In addition, the method comprises indicating to at least a portion of the temperature change elements to provide a temperature change in the shape memory alloy layer, wherein the temperature change is sufficient to provide a phase change in at least a portion of the shape memory alloy layer, and further wherein the phase change consumes a sufficient amount of kinetic energy to dampen at least a portion of the vibrational energy in the body. In other embodiments, the shape memory alloy layer is a thin film. Additional embodiments include a sensor connected to the material.

Energy transfer and color tunable emission in Tb3 +,Eu3 + co-doped Sr3LaNa(PO4)3F phosphors

NASA Astrophysics Data System (ADS)

Li, Shuo; Guo, Ning; Liang, Qimeng; Ding, Yu; Zhou, Huitao; Ouyang, Ruizhuo; Lü, Wei

2018-02-01

A group of color tunable Sr3LaNa(PO4)3F:Tb3 +,Eu3 + phosphors were prepared by conventional high temperature solid state method. The phase structures, luminescence properties, fluorescence lifetimes and energy transfer were investigated in detail. Under 369 nm excitation, owing to efficient energy transfer of Tb3 + → Eu3 +, the emission spectra both have green emission of Tb3 + and red emission of Eu3 +. An efficient energy transfer occur in Tb3 +, Eu3 + co-doped Sr3LaNa(PO4)3F phosphors. The most possible mechanism of energy transfer is dipole-dipole interaction by Dexter's theoretical model. The energy transfer of Tb3 + and Eu3 + was confirmed by the variations of emission and excitation spectra and Tb3 +/Eu3 + decay lifetimes in Sr3LaNa(PO4)3F:Tb3 +,Eu3 +. The color tone can tuned from yellowish-green through yellow and eventually to reddish-orange with fixed Tb3 + content by changing Eu3 + concentrations. The results show that the prepared Tb3 +, Eu3 + co-doped color tunable Sr3LaNa(PO4)3F phosphor can be used for white LED.

Unveiling the excited state energy transfer pathways in peridinin-chlorophyll a-protein by ultrafast multi-pulse transient absorption spectroscopy.

PubMed

Redeckas, Kipras; Voiciuk, Vladislava; Zigmantas, Donatas; Hiller, Roger G; Vengris, Mikas

2017-04-01

Time-resolved multi-pulse methods were applied to investigate the excited state dynamics, the interstate couplings, and the excited state energy transfer pathways between the light-harvesting pigments in peridinin-chlorophyll a-protein (PCP). The utilized pump-dump-probe techniques are based on perturbation of the regular PCP energy transfer pathway. The PCP complexes were initially excited with an ultrashort pulse, resonant to the S 0 →S 2 transition of the carotenoid peridinin. A portion of the peridinin-based emissive intramolecular charge transfer (ICT) state was then depopulated by applying an ultrashort NIR pulse that perturbed the interaction between S 1 and ICT states and the energy flow from the carotenoids to the chlorophylls. The presented data indicate that the peridinin S 1 and ICT states are spectrally distinct and coexist in an excited state equilibrium in the PCP complex. Moreover, numeric analysis of the experimental data asserts ICT→Chl-a as the main energy transfer pathway in the photoexcited PCP systems. Copyright © 2017 Elsevier B.V. All rights reserved.

Capillary electrophoresis, a method for the determination of nucleic acid ligands covalently attached to quantum dots representing a donor of Förster resonance energy transfer.

PubMed

Datinská, Vladimíra; Klepárník, Karel; Belšánová, Barbora; Minárik, Marek; Foret, František

2018-05-09

The synthesis and determination of the structure of a Förster resonance energy transfer probe intended for the detection of specific nucleic acid sequences are described here. The probe is based on the hybridization of oligonucleotide modified quantum dots with a fluorescently labeled nucleic acid sample resulting in changes of the fluorescence emission due to the energy transfer effect. The stoichiometry distribution of oligonucleotides conjugated to quantum dots was determined by capillary electrophoresis separation. The results indicate that one to four molecules of oligonucleotide are conjugated to the surface of a single nanoparticle. This conclusion is confirmed by the course of the dependence of Förster resonance energy transfer efficiency on the concentration of fluorescently labeled complementary single-stranded nucleic acid, showing saturation. While the energy transfer efficiency of the probe hybridized with complementary nucleic acid strands was 30%, negligible efficiency was observed with a non-complementary strands. This article is protected by copyright. All rights reserved. This article is protected by copyright. All rights reserved.

Charge-transfer cross sections in collisions of ground-state Ca and H+

NASA Astrophysics Data System (ADS)

Dutta, C. M.; Oubre, C.; Nordlander, P.; Kimura, M.; Dalgarno, A.

2006-03-01

We have investigated collisions of Ca(4s2) with H+ in the energy range of 200eV/u-10keV/u using the semiclassical molecular-orbital close-coupling (MOCC) method with 18 coupled molecular states ( 11Σ+1 and seven Π+1 states) to determine charge-transfer cross sections. Except for the incoming channel 6Σ+1 , the molecular states all correspond to charge-transfer channels. Inclusion of Ca2+-H- is crucial in the configuration-interaction calculation for generating the molecular wave functions and potentials. Because of the Coulomb attraction, the state separating to Ca2+-H- creates many avoided crossings, even though at infinite separation it lies energetically above all other states that we included. Because of the avoided crossings between the incoming channel 6Σ+1 and the energetically close charge-transfer channel 7Σ+1 the charge-transfer interaction occurs at long range. This makes calculations of charge-transfer cross sections by the MOCC method very challenging. The total charge-transfer cross sections increase monotonically from 3.4×10-15cm2 at 200eV/u to 4.5×10-15cm2 at 10keV/u . Charge transfer occurs mostly to the excited Ca+(5p) state in the entire energy range, which is the sum of the charge transfer to 7Σ+1 and 4Π+1 . It accounts for ˜47% of the total charge transfer cross sections at 200eV/u . However, as the energy increases, transfer to Ca+(4d) increases, and at 10keV/u the charge-transfer cross sections for Ca+(5p) and Ca+(4d) become comparable, each giving ˜38% of the total cross section.

Optimal aeroassisted orbital transfer with plane change using collocation and nonlinear programming

NASA Technical Reports Server (NTRS)

Shi, Yun. Y.; Nelson, R. L.; Young, D. H.

1990-01-01

The fuel optimal control problem arising in the non-planar orbital transfer employing aeroassisted technology is addressed. The mission involves the transfer from high energy orbit (HEO) to low energy orbit (LEO) with orbital plane change. The basic strategy here is to employ a combination of propulsive maneuvers in space and aerodynamic maneuvers in the atmosphere. The basic sequence of events for the aeroassisted HEO to LEO transfer consists of three phases. In the first phase, the orbital transfer begins with a deorbit impulse at HEO which injects the vehicle into an elliptic transfer orbit with perigee inside the atmosphere. In the second phase, the vehicle is optimally controlled by lift and bank angle modulations to perform the desired orbital plane change and to satisfy heating constraints. Because of the energy loss during the turn, an impulse is required to initiate the third phase to boost the vehicle back to the desired LEO orbital altitude. The third impulse is then used to circularize the orbit at LEO. The problem is solved by a direct optimization technique which uses piecewise polynomial representation for the state and control variables and collocation to satisfy the differential equations. This technique converts the optimal control problem into a nonlinear programming problem which is solved numerically. Solutions were obtained for cases with and without heat constraints and for cases of different orbital inclination changes. The method appears to be more powerful and robust than other optimization methods. In addition, the method can handle complex dynamical constraints.

Resonance Energy Transfer Studies from Derivatives of Thiophene Substituted 1,3,4-Oxadiazoles to Coumarin-334 Dye in Liquid and Dye-Doped Polymer Media

NASA Astrophysics Data System (ADS)

Naik, Lohit; Deshapande, Narahari; Khazi, Imtiyaz Ahamed M.; Malimath, G. H.

2018-02-01

In the present work, we have carried out energy transfer studies using newly synthesised derivatives of thiophene substituted 1,3,4-oxadiazoles namely, 2-(-4-(thiophene-3-yl)phenyl)-5-(5-(thiophene-3-yl)thiophene-2-yl)-1,3,4-oxadiazole [TTO], 2-(-4-(benzo[b]thiophene-2-yl)phenyl)-5-(5-(benzo[b]thiophene-2-yl)-1,3,4-oxadiozole [TBO] and 2-(4-(4-(trifluoromethyl)phenyl)phenyl)-5-(5-(4-(trifluoromethyl)phenyl)thiophen-2-yl)-1,3,4-oxadiazole [TMO] as donors and laser dye coumarin-334 as acceptor in ethanol and dye-doped polymer (poly(methyl methacrylate) (PMMA)) media following steady-state and time-resolved fluorescence methods. Bimolecular quenching constant ( k q), translation diffusion rate parameter ( k d), diffusion length ( D l), critical transfer distance ( R 0), donor- acceptor distance ( r) and energy transfer efficiency ( E T) are calculated. It is observed that, critical transfer distance is more than the diffusion length for all the pairs. Further, bimolecular quenching constant is also more than the translation diffusion rate parameter. Hence, our experimental findings suggest that overall energy transfer is due to Förster resonance energy transfer (FRET) between donor and acceptor in both the media and for all the pairs. In addition, considerable increase in fluorescence intensity and energy transfer efficiency is observed in dye-doped polymer matrix systems as compared to liquid media. This suggests that, these donor-acceptor pairs doped in PMMA matrix may be used for applications such as energy transfer dye lasers (ETDL) to improve the efficiency and photostability, to enhance tunability and for plastic scintillation detectors.

Probing resonant energy transfer in collisions of ammonia with Rydberg helium atoms by microwave spectroscopy

NASA Astrophysics Data System (ADS)

Zhelyazkova, V.; Hogan, S. D.

2017-12-01

We present the results of experiments demonstrating the spectroscopic detection of Förster resonance energy transfer from NH3 in the X1A1 ground electronic state to helium atoms in 1sns 3S1 Rydberg levels, where n = 37 and n = 40. For these values of n, the 1sns 3S1 → 1snp 3PJ transitions in helium lie close to resonance with the ground-state inversion transitions in NH3 and can be tuned through resonance using electric fields of less than 10 V/cm. In the experiments, energy transfer was detected by direct state-selective electric field ionization of the 3S1 and 3PJ Rydberg levels and by monitoring the population of the 3DJ levels following pulsed microwave transfer from the 3PJ levels. Detection by microwave spectroscopic methods represents a highly state selective, low-background approach to probing the collisional energy transfer process and the environment in which the atom-molecule interactions occur. The experimentally observed electric-field dependence of the resonant energy transfer process, probed both by direct electric field ionization and by microwave transfer, agrees well with the results of calculations performed using a simple theoretical model of the energy transfer process. For measurements performed in zero electric field with atoms prepared in the 1s40s 3S1 level, the transition from a regime in which a single energy transfer channel can be isolated for detection to one in which multiple collision channels begin to play a role has been identified as the NH3 density was increased.

Thermodynamic Hydricity of Transition Metal Hydrides

DOE PAGES

Wiedner, Eric S.; Chambers, Matthew B.; Pitman, Catherine L.; ...

2016-08-02

Transition metal hydrides play a critical role in stoichiometric and catalytic transformations. Knowledge of free energies for cleaving metal hydride bonds enables the prediction of chemical reactivity, such as for the bond-forming and bondbreaking events that occur in a catalytic reaction. Thermodynamic hydricity is the free energy required to cleave an M-H bond to generate a hydride ion (H -). Three primary methods have been developed for hydricity determination: the hydride transfer method establishes hydride transfer equilibrium with a hydride donor/acceptor pair of known hydricity, the H 2 heterolysis method involves measuring the equilibrium of heterolytic cleavage of H 2more » in the presence of a base, and the potential-pK a method considers stepwise transfer of a proton and two electrons to give a net hydride transfer. Using these methods, over 100 thermodynamic hydricity values for transition metal hydrides have been determined in acetonitrile or water. In acetonitrile, the hydricity of metal hydrides spans a range of more than 50 kcal/mol. Finally, methods for using hydricity values to predict chemical reactivity are also discussed, including organic transformations, the reduction of CO 2, and the production and oxidation of hydrogen.« less

Influence of acoustic impedance of multilayer acoustic systems on the transfer function of ultrasonic airborne transducers.

PubMed

Gudra, Tadeusz; Opieliński, Krzysztof J

2002-05-01

In different solutions of ultrasonic transducers radiating acoustic energy into the air there occurs the problem of the proper selection of the acoustic impedance of one or more matching layers. The goal of this work was a computer analysis of the influence of acoustic impedance on the transfer function of piezoceramic transducers equipped with matching layers. Cases of resonance and non-resonance matching impedance in relation to the transfer function and the energy transmission coefficient for solid state-air systems were analysed. With stable thickness of matching layers the required shape of the transfer function can be obtained through proper choice of acoustic impedance were built (e.g. maximal flat function). The proper choice of acoustic impedance requires an elaboration of precise methods of synthesis of matching systems. Using the known matching criteria (Chebyshev's, DeSilets', Souquet's), the transfer function characteristics of transducers equipped with one, two, and three matching layers as well as the optimisation methods of the energy transmission coefficient were presented. The influence of the backside load of the transducer on the shape of transfer function was also analysed. The calculation results of this function for different loads of the transducer backside without and with the different matching layers were presented. The proper load selection allows us to obtain the desired shape of the transfer function, which determines the pulse shape generated by the transducer.

Energy Distributions of Neutrons Scattered from Graphite, Light and Heavy Water, Ice, Zirconium Hydride, Lithium Hydride, Sodium Hydride and Ammonium Chloride by the Beryllium Detector Method

DOE R&D Accomplishments Database

Woods, A. D. B.; Brockhouse, Bertram N.; Sakamoto, M.; Sinclair, R. N.

1960-09-12

Energy distributions of neutrons scattered from various moderators and from several hydrogenous substances were measured at energy transfers of 0.02 to 0.24 ev. Results from experiments on graphite, light and heavy water, ice, ZrH, LiH, NaH, and NH4Cl are included. It is noted that the results are of a preliminary character; however, they are probably the most accurate measurements of high-energy transfers yet made. (J.R.D.)

Compendium of Methods for Applying Measured Data to Vibration and Acoustic Problems

DTIC Science & Technology

1985-10-01

statistical energy analysis , finite element models, transfer function...Procedures for the Modal Analysis Method .............................................. 8-22 8.4 Summary of the Procedures for the Statistical Energy Analysis Method... statistical energy analysis . 8-1 • o + . . i... "_+,A" L + "+..• •+A ’! i, + +.+ +• o.+ -ore -+. • -..- , .%..% ". • 2 -".-2- ;.-.’, . o . It is helpful

Energy transfer between Eu-Mn and photoluminescence properties of Ba0.75Al11O17.25-BaMgAl10O17:Eu2+,Mn2+ solid solution

NASA Astrophysics Data System (ADS)

Zhou, Jun; Wang, Yuhua; Liu, Bitao; Li, Feng

2010-08-01

In order to evaluate the energy transfer between Eu-Mn in Ba0.75Al11O17.25-BaMgAl10O17 solid solution, Ba0.75Al11O17.25-BaMgAl10O17:Eu2+,Mn2+ phosphors were prepared by flux method. The crystal structure and the morphology of the solid solution were demonstrated by x-ray dirrfactometer and scanning electron microscopy. The photoluminescence mechanisms were explained by the energy transfer of Eu2+ to Mn2+ and the Dexter theory. A redshift of green emission peak and a decrease in decay time with the increase in Mn2+ concentration were observed. These phenomena are attributed to the formation of Mn2+ paired centers after analysis by a method of Pade approximations.

Methods and systems for concentrated solar power

DOEpatents

Ma, Zhiwen

2016-05-24

Embodiments described herein relate to a method of producing energy from concentrated solar flux. The method includes dropping granular solid particles through a solar flux receiver configured to transfer energy from concentrated solar flux incident on the solar flux receiver to the granular solid particles as heat. The method also includes fluidizing the granular solid particles from the solar flux receiver to produce a gas-solid fluid. The gas-solid fluid is passed through a heat exchanger to transfer heat from the solid particles in the gas-solid fluid to a working fluid. The granular solid particles are extracted from the gas-solid fluid such that the granular solid particles can be dropped through the solar flux receiver again.

Power Loss Analysis and Comparison of Segmented and Unsegmented Energy Coupling Coils for Wireless Energy Transfer

PubMed Central

Tang, Sai Chun; McDannold, Nathan J.

2015-01-01

This paper investigated the power losses of unsegmented and segmented energy coupling coils for wireless energy transfer. Four 30-cm energy coupling coils with different winding separations, conductor cross-sectional areas, and number of turns were developed. The four coils were tested in both unsegmented and segmented configurations. The winding conduction and intrawinding dielectric losses of the coils were evaluated individually based on a well-established lumped circuit model. We found that the intrawinding dielectric loss can be as much as seven times higher than the winding conduction loss at 6.78 MHz when the unsegmented coil is tightly wound. The dielectric loss of an unsegmented coil can be reduced by increasing the winding separation or reducing the number of turns, but the power transfer capability is reduced because of the reduced magnetomotive force. Coil segmentation using resonant capacitors has recently been proposed to significantly reduce the operating voltage of a coil to a safe level in wireless energy transfer for medical implants. Here, we found that it can naturally eliminate the dielectric loss. The coil segmentation method and the power loss analysis used in this paper could be applied to the transmitting, receiving, and resonant coils in two- and four-coil energy transfer systems. PMID:26640745

Power Loss Analysis and Comparison of Segmented and Unsegmented Energy Coupling Coils for Wireless Energy Transfer.

PubMed

Tang, Sai Chun; McDannold, Nathan J

2015-03-01

This paper investigated the power losses of unsegmented and segmented energy coupling coils for wireless energy transfer. Four 30-cm energy coupling coils with different winding separations, conductor cross-sectional areas, and number of turns were developed. The four coils were tested in both unsegmented and segmented configurations. The winding conduction and intrawinding dielectric losses of the coils were evaluated individually based on a well-established lumped circuit model. We found that the intrawinding dielectric loss can be as much as seven times higher than the winding conduction loss at 6.78 MHz when the unsegmented coil is tightly wound. The dielectric loss of an unsegmented coil can be reduced by increasing the winding separation or reducing the number of turns, but the power transfer capability is reduced because of the reduced magnetomotive force. Coil segmentation using resonant capacitors has recently been proposed to significantly reduce the operating voltage of a coil to a safe level in wireless energy transfer for medical implants. Here, we found that it can naturally eliminate the dielectric loss. The coil segmentation method and the power loss analysis used in this paper could be applied to the transmitting, receiving, and resonant coils in two- and four-coil energy transfer systems.

A new energy transfer model for turbulent free shear flow

NASA Technical Reports Server (NTRS)

Liou, William W.-W.

1992-01-01

A new model for the energy transfer mechanism in the large-scale turbulent kinetic energy equation is proposed. An estimate of the characteristic length scale of the energy containing large structures is obtained from the wavelength associated with the structures predicted by a weakly nonlinear analysis for turbulent free shear flows. With the inclusion of the proposed energy transfer model, the weakly nonlinear wave models for the turbulent large-scale structures are self-contained and are likely to be independent flow geometries. The model is tested against a plane mixing layer. Reasonably good agreement is achieved. Finally, it is shown by using the Liapunov function method, the balance between the production and the drainage of the kinetic energy of the turbulent large-scale structures is asymptotically stable as their amplitude saturates. The saturation of the wave amplitude provides an alternative indicator for flow self-similarity.

A simple and selective resonance Rayleigh scattering-energy transfer spectral method for determination of trace neomycin sulfate using Cu2O particle as probe

NASA Astrophysics Data System (ADS)

Ouyang, Huixiang; Liang, Aihui; Jiang, Zhiliang

2018-02-01

The stable Cu2O nanocubic (Cu2ONC) sol was prepared, based on graphene oxide (GO) catalysis of glucose-Fehling's reagent reaction, and its absorption and resonance Rayleigh scattering (RRS) spectra, transmission electron microscopy (TEM) and energy dispersive spectroscopy (EDS) were examined. Using the as-prepared Cu2ONC as RRS probe, and coupling with the neomycin sulfate (NEO) complex reaction, a new, simple, sensitive and selective RRS-energy transfer (RRS-ET) method was established for detection of neomycin sulfate, with a linear range of 1.4-112 μM and a detection limit of 0.4 μM. The method has been applied to the detection of neomycin sulfate in samples with satisfactory results.

Inductive High Power Transfer Technologies for Electric Vehicles

NASA Astrophysics Data System (ADS)

Madzharov, Nikolay D.; Tonchev, Anton T.

2014-03-01

Problems associated with "how to charge the battery pack of the electric vehicle" become more important every passing day. Most logical solution currently is the non-contact method of charge, possessing a number of advantages over standard contact methods for charging. This article focuses on methods for Inductive high power contact-less transfer of energy at relatively small distances, their advantages and disadvantages. Described is a developed Inductive Power Transfer (IPT) system for fast charging of electric vehicles with nominal power of 30 kW over 7 to 9 cm air gap.

Frenkel and Charge-Transfer Excitations in Donor-acceptor Complexes from Many-Body Green's Functions Theory.

PubMed

Baumeier, Björn; Andrienko, Denis; Rohlfing, Michael

2012-08-14

Excited states of donor-acceptor dimers are studied using many-body Green's functions theory within the GW approximation and the Bethe-Salpeter equation. For a series of prototypical small-molecule based pairs, this method predicts energies of local Frenkel and intermolecular charge-transfer excitations with the accuracy of tens of meV. Application to larger systems is possible and allowed us to analyze energy levels and binding energies of excitons in representative dimers of dicyanovinyl-substituted quarterthiophene and fullerene, a donor-acceptor pair used in state of the art organic solar cells. In these dimers, the transition from Frenkel to charge transfer excitons is endothermic and the binding energy of charge transfer excitons is still of the order of 1.5-2 eV. Hence, even such an accurate dimer-based description does not yield internal energetics favorable for the generation of free charges either by thermal energy or an external electric field. These results confirm that, for qualitative predictions of solar cell functionality, accounting for the explicit molecular environment is as important as the accurate knowledge of internal dimer energies.

The application of nonlinear programming and collocation to optimal aeroassisted orbital transfers

NASA Astrophysics Data System (ADS)

Shi, Y. Y.; Nelson, R. L.; Young, D. H.; Gill, P. E.; Murray, W.; Saunders, M. A.

1992-01-01

Sequential quadratic programming (SQP) and collocation of the differential equations of motion were applied to optimal aeroassisted orbital transfers. The Optimal Trajectory by Implicit Simulation (OTIS) computer program codes with updated nonlinear programming code (NZSOL) were used as a testbed for the SQP nonlinear programming (NLP) algorithms. The state-of-the-art sparse SQP method is considered to be effective for solving large problems with a sparse matrix. Sparse optimizers are characterized in terms of memory requirements and computational efficiency. For the OTIS problems, less than 10 percent of the Jacobian matrix elements are nonzero. The SQP method encompasses two phases: finding an initial feasible point by minimizing the sum of infeasibilities and minimizing the quadratic objective function within the feasible region. The orbital transfer problem under consideration involves the transfer from a high energy orbit to a low energy orbit.

Energy transfer and color tunable emission in Tb3+,Eu3+ co-doped Sr3LaNa(PO4)3F phosphors.

PubMed

Li, Shuo; Guo, Ning; Liang, Qimeng; Ding, Yu; Zhou, Huitao; Ouyang, Ruizhuo; Lü, Wei

2018-02-05

A group of color tunable Sr 3 LaNa(PO 4 ) 3 F:Tb 3+ ,Eu 3+ phosphors were prepared by conventional high temperature solid state method. The phase structures, luminescence properties, fluorescence lifetimes and energy transfer were investigated in detail. Under 369nm excitation, owing to efficient energy transfer of Tb 3+ →Eu 3+ , the emission spectra both have green emission of Tb 3+ and red emission of Eu 3+ . An efficient energy transfer occur in Tb 3+ , Eu 3+ co-doped Sr 3 LaNa(PO 4 ) 3 F phosphors. The most possible mechanism of energy transfer is dipole-dipole interaction by Dexter's theoretical model. The energy transfer of Tb 3+ and Eu 3+ was confirmed by the variations of emission and excitation spectra and Tb 3+ /Eu 3+ decay lifetimes in Sr 3 LaNa(PO 4 ) 3 F:Tb 3+ ,Eu 3+ . The color tone can tuned from yellowish-green through yellow and eventually to reddish-orange with fixed Tb 3+ content by changing Eu 3+ concentrations. The results show that the prepared Tb 3+ , Eu 3+ co-doped color tunable Sr 3 LaNa(PO 4 ) 3 F phosphor can be used for white LED. Copyright © 2017 Elsevier B.V. All rights reserved.

Electrostatics of the photosynthetic bacterial reaction center. Protonation of Glu L 212 and Asp L 213 - A new method of calculation.

PubMed

Ptushenko, Vasily V; Cherepanov, Dmitry A; Krishtalik, Lev I

2015-12-01

Continuum electrostatic calculation of the transfer energies of anions from water into aprotic solvents gives the figures erroneous by order of magnitude. This is due to the hydrogen bond disruption that suggests the necessity to reconsider the traditional approach of the purely electrostatic calculation of the transfer energy from water into protein. In this paper, the method combining the experimental estimates of the transfer energies from water into aprotic solvent and the electrostatic calculation of the transfer energies from aprotic solvent into protein is proposed. Hydrogen bonds between aprotic solvent and solute are taken into account by introducing an imaginary aprotic medium incapable to form hydrogen bonds with the solute. Besides, a new treatment of the heterogeneous intraprotein dielectric permittivity based on the microscopic protein structure and electrometric measurements is elaborated. The method accounts semi-quantitatively for the electrostatic effect of diverse charged amino acid substitutions in the donor and acceptor parts of the photosynthetic bacterial reaction center from Rhodobacter sphaeroides. Analysis of the volatile secondary acceptor site QB revealed that in the conformation with a minimal distance between quinone QB and Glu L 212 the proton uptake upon the reduction of QB is prompted by Glu L 212 in alkaline and by Asp L 213 in slightly acidic regions. This agrees with the pH dependences of protonation degrees and the proton uptake. The method of pK calculation was applied successfully also for dissociation of Asp 26 in bacterial thioredoxin. Copyright © 2015 Elsevier B.V. All rights reserved.

An ab initio study of ion induced charge transfer dynamics in collision of carbon ions with thymine.

PubMed

Bacchus-Montabonel, Marie-Christine; Tergiman, Yvette Suzanne

2011-05-28

Charge transfer in collisions of carbon ions on a thymine target has been studied theoretically in a wide collision range by means of ab initio quantum chemistry molecular methods. The process appears markedly anisotropic in the whole energy domain, significantly favoured in the perpendicular orientation. A specific decrease of the charge transfer cross sections at low collision energies may be pointed out and could induce an enhancement of the complementary fragmentation processes for collision energies down to about 10 eV, as observed for the low-electron fragmentation process. Such feature may be of important interest in ion-induced biomolecular radiation damage. This journal is © the Owner Societies 2011

Visualization of Stereoselective Supramolecular Polymers by Chirality-Controlled Energy Transfer.

PubMed

Sarkar, Aritra; Dhiman, Shikha; Chalishazar, Aditya; George, Subi J

2017-10-23

Chirality-driven self-sorting is envisaged to efficiently control functional properties in supramolecular materials. However, the challenge arises because of a lack of analytical methods to directly monitor the enantioselectivity of the resulting supramolecular assemblies. Presented herein are two fluorescent core-substituted naphthalene-diimide-based donor and acceptor molecules with minimal structural mismatch and they comprise strong self-recognizing chiral motifs to determine the self-sorting process. As a consequence, stereoselective supramolecular polymerization with an unprecedented chirality control over energy transfer has been achieved. This chirality-controlled energy transfer has been further exploited as an efficient probe to visualize microscopically the chirality driven self-sorting. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

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

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reid, Scott A.

2012-10-18

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?

Solution of Thermoelectricity Problems Energy Method

NASA Astrophysics Data System (ADS)

Niyazbek, Muheyat; Nogaybaeva, M. O.; Talp, Kuenssaule; Kudaikulov, A. A.

2018-06-01

On the basis of the fundamental laws of conservation of energy in conjunction with local quadratic spline functions was developed a universal computing algorithm, a method and associated software, which allows to investigate the Thermophysical insulated rod, with limited length, influenced by local heat flow, heat transfer and temperature

Design of optimal impulse transfers from the Sun-Earth libration point to asteroid

NASA Astrophysics Data System (ADS)

Wang, Yamin; Qiao, Dong; Cui, Pingyuan

2015-07-01

The lunar probe, Chang'E-2, is the first one to successfully achieve both the transfer to Sun-Earth libration point orbit and the flyby of near-Earth asteroid Toutatis. This paper, taking the Chang'E-2's asteroid flyby mission as an example, provides a method to design low-energy transfers from the libration point orbit to an asteroid. The method includes the analysis of transfer families and the design of optimal impulse transfers. Firstly, the one-impulse transfers are constructed by correcting the initial guesses, which are obtained by perturbing in the direction of unstable eigenvector. Secondly, the optimality of one-impulse transfers is analyzed and the optimal impulse transfers are built by using the primer vector theory. After optimization, the transfer families, including the slow and the fast transfers, are refined to be continuous and lower-cost transfers. The method proposed in this paper can be also used for designing transfers from an arbitrary Sun-Earth libration point orbit to a near-Earth asteroid in the Sun-Earth-Moon system.

On the Method of Efficient Ice Cold Energy Storage Using a Heat Transfer of Direct Contact Phase Change and a Natural Circulation of a Working Medium in an Enclosure

NASA Astrophysics Data System (ADS)

Utaka, Yoshio; Saito, Akio; Nakata, Naoki

The objectives of this report are to propose a new method of the high performance cold energy storage using ice as a phase change material and to clarify the heat transfer characteristics of the apparatus of ice cold energy storage based on the proposed principle. A working medium vapor layer a water layer and a working medium liquid layer stratified in this order from the top were kept in an enclosure composed of a condenser, an evaporator and a condensate receiver-and-return tube. The direct contact heat transfers between water or ice and a working medium in an enclosure were applied for realizing the high performance cold energy storage and release. In the storage and release processes, water changes the phase between the liquid and the solid, and the working medium cnanges between the vapor and the liquid with a natural circulation. Experimental apparatus was manufactured and R12 and R114 were selected as working media in the thermal energy storage enclosure. It was confirmed by the measurements that the efficient formation and melting of ice were achieved. Then, th e heat transfer characteristics were clarified for the effects of the initial water height, the initial height of woking medium liquid layer and the inlet coolant temperature.

Resonant electronic excitation energy transfer by exchange mechanism in the quantum dot system

NASA Astrophysics Data System (ADS)

Chikalova-Luzina, O. P.; Samosvat, D. M.; Vyatkin, V. M.; Zegrya, G. G.

2017-11-01

A microscopic theory of nonradiative resonance energy transfer between spherical A3B5 semiconductor quantum dots by the exchange mechanism is suggested. The interdot Coulomb interaction is taken into consideration. It is assumed that the quantum dot-donor and the quantum dot-acceptor are made from the same A3B5 compound and are embedded in the matrix of another material that produces potential barriers for electrons and holes. The dependences of the energy transfer rate on the quantum-dot system parameters are found in the frame of the Kane model that provides the most adequate description of the real spectra of A3B5 semiconductors. The analytical treatment is carried out with using the density matrix method, which enabled us to perform an energy transfer analysis both in the weak-interaction approximation and in the strong-interaction approximation. The numerical calculations showed the saturation of the energy transfer rate at the distances between the donor and the acceptor approaching the contact one. The contributions of the exchange and direct Coulomb intractions can be of the same order at the small distances and can have the same value in the saturation range.

Using Hyperfine Electron Paramagnetic Resonance Spectroscopy to Define the Proton-Coupled Electron Transfer Reaction at Fe-S Cluster N2 in Respiratory Complex I.

PubMed

Le Breton, Nolwenn; Wright, John J; Jones, Andrew J Y; Salvadori, Enrico; Bridges, Hannah R; Hirst, Judy; Roessler, Maxie M

2017-11-15

Energy-transducing respiratory complex I (NADH:ubiquinone oxidoreductase) is one of the largest and most complicated enzymes in mammalian cells. Here, we used hyperfine electron paramagnetic resonance (EPR) spectroscopic methods, combined with site-directed mutagenesis, to determine the mechanism of a single proton-coupled electron transfer reaction at one of eight iron-sulfur clusters in complex I, [4Fe-4S] cluster N2. N2 is the terminal cluster of the enzyme's intramolecular electron-transfer chain and the electron donor to ubiquinone. Because of its position and pH-dependent reduction potential, N2 has long been considered a candidate for the elusive "energy-coupling" site in complex I at which energy generated by the redox reaction is used to initiate proton translocation. Here, we used hyperfine sublevel correlation (HYSCORE) spectroscopy, including relaxation-filtered hyperfine and single-matched resonance transfer (SMART) HYSCORE, to detect two weakly coupled exchangeable protons near N2. We assign the larger coupling with A( 1 H) = [-3.0, -3.0, 8.7] MHz to the exchangeable proton of a conserved histidine and conclude that the histidine is hydrogen-bonded to N2, tuning its reduction potential. The histidine protonation state responds to the cluster oxidation state, but the two are not coupled sufficiently strongly to catalyze a stoichiometric and efficient energy transduction reaction. We thus exclude cluster N2, despite its proton-coupled electron transfer chemistry, as the energy-coupling site in complex I. Our work demonstrates the capability of pulse EPR methods for providing detailed information on the properties of individual protons in even the most challenging of energy-converting enzymes.

Hyperspherical close-coupling calculations for charge-transfer cross sections in He2++H(1s) collisions at low energies

NASA Astrophysics Data System (ADS)

Liu, Chien-Nan; Le, Anh-Thu; Morishita, Toru; Esry, B. D.; Lin, C. D.

2003-05-01

A theory for ion-atom collisions at low energies based on the hyperspherical close-coupling (HSCC) method is presented. In hyperspherical coordinates the wave function is expanded in analogy to the Born-Oppenheimer approximation where the adiabatic channel functions are calculated with B-spline basis functions while the coupled hyperradial equations are solved by a combination of R-matrix propagation and the slow/smooth variable discretization method. The HSCC method is applied to calculate charge-transfer cross sections for He2++H(1s)→He+(n=2)+H+ reactions at center-of-mass energies from 10 eV to 4 keV. The results are shown to be in general good agreement with calculations based on the molecular orbital (MO) expansion method where electron translation factors (ETF’s) or switching functions have been incorporated in each MO. However, discrepancies were found at very low energies. It is shown that the HSCC method can be used to study low-energy ion-atom collisions without the need to introduce the ad hoc ETF’s, and the results are free from ambiguities associated with the traditional MO expansion approach.

Quantitative calculations of fluorescence polarization and absorption anisotropy kinetics of double- and triple-chromophore complexes with energy transfer.

PubMed Central

Demidov, A A

1994-01-01

A new method is presented for calculation of the fluorescence depolarization and kinetics of absorption anisotropy for molecular complexes with a limited number of chromophores. The method considers absorption and emission of light by both chromophores, and also energy transfer between them, with regard to their mutual orientations. The chromophores in each individual complex are rigidly positioned. The complexes are randomly distributed and oriented in space, and there is no energy transfer between them. The new "practical" formula for absorption anisotropy and fluorescence depolarization kinetics, P(t) = [3B(t) - 1 + 2A(t)]/[3 + B(t) + 4A(t)], is derived both for double- and triple-chromophore complexes with delta-pulse excitation. The parameter B(t) is given by (a) B(t) = cos2(theta) for double-chromophore complexes, and (b) B(t) = q12(t)cos2(theta 12) + q13(t)-cos2(theta 13) + q23(t)cos2(theta 23) for triple-chromophore complexes, where q12(t) + q13(t) + q23(t) = 1. Here theta ij are the angles between the chromophore transition dipole moments in the individual molecular complex. The parameters qij(t) and A(t) are dependent on chromophore spectroscopic features and on the rates of energy transfer. PMID:7696461

Low-energy ballistic lunar transfers

NASA Astrophysics Data System (ADS)

Parker, Jeffrey S.

A systematic method is developed that uses dynamical systems theory to model, analyze, and construct low-energy ballistic lunar transfers (BLTs). It has been found that low-energy BLTs may be produced by intersecting the stable manifold of an unstable Earth-Moon three-body orbit with the Earth. A spacecraft following such a trajectory is only required to perform a single maneuver, namely, the Trans-Lunar Injection maneuver, in order to complete the transfer. After the Trans-Lunar Injection maneuver, the spacecraft follows an entirely ballistic trajectory that asymptotically approaches and arrives at the target lunar three-body orbit. Because these orbit transfers require no orbit insertion maneuver at the three-body orbit, the transfers may be used to send spacecraft 25--40% more massive than spacecraft sent to the same orbits via conventional, direct transfers. From the targeted three-body orbits, the spacecraft may transfer to nearly any region within the Earth-Moon system, including any location on the surface of the Moon. The systematic methods developed in this research allow low-energy BLTs to be characterized by six parameters. It has been found that BLTs exist in families, where a family of BLTs consists of transfers whose parameters vary in a continuous fashion from one end of the family to the other. The families are easily identified and studied using a BLT State Space Map (BLT Map). The present research studies BLT Maps and has surveyed a wide variety of BLTs that exist in the observed families. It has been found that many types of BLTs may be constructed between 185-km low Earth parking orbits and lunar three-body orbits that require less than 3.27 km/s and fewer than 120 days of transfer time. Under certain conditions, BLTs may be constructed that require less than 3.2 km/s and fewer than 100 days of transfer time. It has been found that BLTs may implement LEO parking orbits with nearly any combination of altitude and inclination; they may depart from their LEO parking orbits nearly any day of each month; and they may target a variety of different classes of unstable Earth-Moon three-body orbits. Finally, studies are provided that address how low-energy transfers impact the design of spacecraft systems and how BLT Maps may be implemented as pragmatic tools in the design of practical lunar missions.

Assessment of different radiative transfer equation solvers for combined natural convection and radiation heat transfer problems

NASA Astrophysics Data System (ADS)

Sun, Yujia; Zhang, Xiaobing; Howell, John R.

2017-06-01

This work investigates the performance of the DOM, FVM, P1, SP3 and P3 methods for 2D combined natural convection and radiation heat transfer for an absorbing, emitting medium. The Monte Carlo method is used to solve the RTE coupled with the energy equation, and its results are used as benchmark solutions. Effects of the Rayleigh number, Planck number and optical thickness are considered, all covering several orders of magnitude. Temperature distributions, heat transfer rate and computational performance in terms of accuracy and computing time are presented and analyzed.

Substituent and Solvent Effects on Excited State Charge Transfer Behavior of Highly Fluorescent Dyes Containing Thiophenylimidazole-Based Aldehydes

NASA Technical Reports Server (NTRS)

Santos, Javier; Bu, Xiu R.; Mintz, Eric A.

2001-01-01

The excited state charge transfer for a series of highly fluorescent dyes containing thiophenylimidazole moiety was investigated. These systems follow the Twisted Intramolecular Charge Transfer (TICT) model. Dual fluorescence was observed for each substituted dye. X-ray structures analysis reveals a twisted ground state geometry for the donor substituted aryl on the 4 and 5 position at the imidazole ring. The excited state charge transfer was modeled by a linear solvation energy relationship using Taft's pi and Dimroth's E(sub T)(30) as solvent parameters. There is linear relation between the energy of the fluorescence transition and solvent polarity. The degree of stabilization of the excited state charge transfer was found to be consistent with the intramolecular molecular charge transfer. Excited dipole moment was studied by utilizing the solvatochromic shift method.

Total-energy Assisted Tight-binding Method Based on Local Density Approximation of Density Functional Theory

NASA Astrophysics Data System (ADS)

Fujiwara, Takeo; Nishino, Shinya; Yamamoto, Susumu; Suzuki, Takashi; Ikeda, Minoru; Ohtani, Yasuaki

2018-06-01

A novel tight-binding method is developed, based on the extended Hückel approximation and charge self-consistency, with referring the band structure and the total energy of the local density approximation of the density functional theory. The parameters are so adjusted by computer that the result reproduces the band structure and the total energy, and the algorithm for determining parameters is established. The set of determined parameters is applicable to a variety of crystalline compounds and change of lattice constants, and, in other words, it is transferable. Examples are demonstrated for Si crystals of several crystalline structures varying lattice constants. Since the set of parameters is transferable, the present tight-binding method may be applicable also to molecular dynamics simulations of large-scale systems and long-time dynamical processes.

Exciplex-exciplex energy transfer and annihilation in solid films of porphyrin-fullerene dyads.

PubMed

Lehtivuori, Heli; Lemmetyinen, Helge; Tkachenko, Nikolai V

2006-12-20

Exciplex-exciplex annihilation was observed for the first time in porphyrin-fullerene molecular films. The films were prepared using Langmuir-Blodgett and drop casting methods. The exciplex-exciplex interactions were studied using femtosecond pump-probe method. The exciplex-exciplex annihilation can be seen as a fast (within few picoseconds) decay of the transient absorption at excitation densities higher than 0.4 mJ/cm2. Analysis of the excitation density dependences indicates that in average four dyads are involved in the exciplex-exciplex interaction, suggesting that an exciplex-exciplex energy transfer may precede the annihilation.

Adiabatic Mass Loss Model in Binary Stars

NASA Astrophysics Data System (ADS)

Ge, H. W.

2012-07-01

Rapid mass transfer process in the interacting binary systems is very complicated. It relates to two basic problems in the binary star evolution, i.e., the dynamically unstable Roche-lobe overflow and the common envelope evolution. Both of the problems are very important and difficult to be modeled. In this PhD thesis, we focus on the rapid mass loss process of the donor in interacting binary systems. The application to the criterion of dynamically unstable mass transfer and the common envelope evolution are also included. Our results based on the adiabatic mass loss model could be used to improve the binary evolution theory, the binary population synthetic method, and other related aspects. We build up the adiabatic mass loss model. In this model, two approximations are included. The first one is that the energy generation and heat flow through the stellar interior can be neglected, hence the restructuring is adiabatic. The second one is that he stellar interior remains in hydrostatic equilibrium. We model this response by constructing model sequences, beginning with a donor star filling its Roche lobe at an arbitrary point in its evolution, holding its specific entropy and composition profiles fixed. These approximations are validated by the comparison with the time-dependent binary mass transfer calculations and the polytropic model for low mass zero-age main-sequence stars. In the dynamical time scale mass transfer, the adiabatic response of the donor star drives it to expand beyond its Roche lobe, leading to runaway mass transfer and the formation of a common envelope with its companion star. For donor stars with surface convection zones of any significant depth, this runaway condition is encountered early in mass transfer, if at all; but for main sequence stars with radiative envelopes, it may be encountered after a prolonged phase of thermal time scale mass transfer, so-called delayed dynamical instability. We identify the critical binary mass ratio for the onset of dynamical time scale mass transfer; if the ratio of donor to accretor masses exceeds this critical value, the dynamical time scale mass transfer ensues. The grid of criterion for all stars can be used to be the basic input as the binary population synthetic method, which will be improved absolutely. In common envelope evolution, the dissipation of orbital energy of the binary provides the energy to eject the common envelope; the energy budget for this process essentially consists of the initial orbital energy of the binary and the initial binding energies of the binary components. We emphasize that, because stellar core and envelope contribute mutually to each other's gravitational potential energy, proper evaluation of the total energy of a star requires integration over the entire stellar interior, not the ejected envelope alone as commonly assumed. We show that the change in total energy of the donor star, as a function of its remaining mass along an adiabatic mass-loss sequence, can be calculated. This change in total energy of the donor star, combined with the requirement that both remnant donor and its companion star fit within their respective Roche lobes, then circumscribes energetically possible survivors of common envelope evolution. It is the first time that we can calculate the accurate total energy of the donor star in common envelope evolution, while the results with the old method are inconsistent with observations.

Diabat Interpolation for Polymorph Free-Energy Differences.

PubMed

Kamat, Kartik; Peters, Baron

2017-02-02

Existing methods to compute free-energy differences between polymorphs use harmonic approximations, advanced non-Boltzmann bias sampling techniques, and/or multistage free-energy perturbations. This work demonstrates how Bennett's diabat interpolation method ( J. Comput. Phys. 1976, 22, 245 ) can be combined with energy gaps from lattice-switch Monte Carlo techniques ( Phys. Rev. E 2000, 61, 906 ) to swiftly estimate polymorph free-energy differences. The new method requires only two unbiased molecular dynamics simulations, one for each polymorph. To illustrate the new method, we compute the free-energy difference between face-centered cubic and body-centered cubic polymorphs for a Gaussian core solid. We discuss the justification for parabolic models of the free-energy diabats and similarities to methods that have been used in studies of electron transfer.

Power transfer for rotating medical machine.

PubMed

Sofia, A; Tavilla, A C; Gardenghi, R; Nicolis, D; Stefanini, I

2016-08-01

Very often biological tissues need to be treated inside of a biomedical centrifuge even during the centrifugation step without process interruption. In this paper an advantageous energy transfer method capable of providing sufficient electric power for the rotating and active part is presented.

Exciplex-triplet energy transfer: A new method to achieve extremely efficient organic light-emitting diode with external quantum efficiency over 30% and drive voltage below 3 V

NASA Astrophysics Data System (ADS)

Seo, Satoshi; Shitagaki, Satoko; Ohsawa, Nobuharu; Inoue, Hideko; Suzuki, Kunihiko; Nowatari, Hiromi; Yamazaki, Shunpei

2014-04-01

A novel approach to enhance the power efficiency of an organic light-emitting diode (OLED) by employing energy transfer from an exciplex to a phosphorescent emitter is reported. It was found that excitation energy of an exciplex formed between an electron-transporting material with a π-deficient quinoxaline moiety and a hole-transporting material with aromatic amine structure can be effectively transferred to a phosphorescent iridium complex in an emission layer of a phosphorescent OLED. Moreover, such an exciplex formation increases quantum efficiency and reduces drive voltage. A highly efficient, low-voltage, and long-life OLED based on this energy transfer is also demonstrated. This OLED device exhibited extremely high external quantum efficiency of 31% even without any attempt to enhance light outcoupling and also achieved a low drive voltage of 2.8 V and a long lifetime of approximately 1,000,000 h at a luminance of 1,000 cd/m2.

Methods of forming thermal management systems and thermal management methods

DOEpatents

Gering, Kevin L.; Haefner, Daryl R.

2012-06-05

A thermal management system for a vehicle includes a heat exchanger having a thermal energy storage material provided therein, a first coolant loop thermally coupled to an electrochemical storage device located within the first coolant loop and to the heat exchanger, and a second coolant loop thermally coupled to the heat exchanger. The first and second coolant loops are configured to carry distinct thermal energy transfer media. The thermal management system also includes an interface configured to facilitate transfer of heat generated by an internal combustion engine to the heat exchanger via the second coolant loop in order to selectively deliver the heat to the electrochemical storage device. Thermal management methods are also provided.

Testing of concrete by laser ablation

DOEpatents

Flesher, Dann J.; Becker, David L.; Beem, William L.; Berry, Tommy C.; Cannon, N. Scott

1997-01-01

A method of testing concrete in a structure in situ, by: directing a succession of pulses of laser radiation at a point on the structure so that each pulse effects removal of a quantity of concrete and transfers energy to the concrete; detecting a characteristic of energy which has been transferred to the concrete; determining, separately from the detecting step, the total quantity of concrete removed by the succession of pulses; and calculating a property of the concrete on the basis of the detected energy characteristic and the determined total quantity of concrete removed.

A Method of Data Aggregation for Wearable Sensor Systems

PubMed Central

Shen, Bo; Fu, Jun-Song

2016-01-01

Data aggregation has been considered as an effective way to decrease the data to be transferred in sensor networks. Particularly for wearable sensor systems, smaller battery has less energy, which makes energy conservation in data transmission more important. Nevertheless, wearable sensor systems usually have features like frequently dynamic changes of topologies and data over a large range, of which current aggregating methods can’t adapt to the demand. In this paper, we study the system composed of many wearable devices with sensors, such as the network of a tactical unit, and introduce an energy consumption-balanced method of data aggregation, named LDA-RT. In the proposed method, we develop a query algorithm based on the idea of ‘happened-before’ to construct a dynamic and energy-balancing routing tree. We also present a distributed data aggregating and sorting algorithm to execute top-k query and decrease the data that must be transferred among wearable devices. Combining these algorithms, LDA-RT tries to balance the energy consumptions for prolonging the lifetime of wearable sensor systems. Results of evaluation indicate that LDA-RT performs well in constructing routing trees and energy balances. It also outperforms the filter-based top-k monitoring approach in energy consumption, load balance, and the network’s lifetime, especially for highly dynamic data sources. PMID:27347953

Nano-ranged low-energy ion-beam-induced DNA transfer in biological cells

NASA Astrophysics Data System (ADS)

Yu, L. D.; Wongkham, W.; Prakrajang, K.; Sangwijit, K.; Inthanon, K.; Thongkumkoon, P.; Wanichapichart, P.; Anuntalabhochai, S.

2013-06-01

Low-energy ion beams at a few tens of keV were demonstrated to be able to induce exogenous macromolecules to transfer into plant and bacterial cells. In the process, the ion beam with well controlled energy and fluence bombarded living cells to cause certain degree damage in the cell envelope in nanoscales to facilitate the macromolecules such as DNA to pass through the cell envelope and enter the cell. Consequently, the technique was applied for manipulating positive improvements in the biological species. This physical DNA transfer method was highly efficient and had less risk of side-effects compared with chemical and biological methods. For better understanding of mechanisms involved in the process, a systematic study on the mechanisms was carried out. Applications of the technique were also expanded from DNA transfer in plant and bacterial cells to DNA transfection in human cancer cells potentially for the stem cell therapy purpose. Low-energy nitrogen and argon ion beams that were applied in our experiments had ranges of 100 nm or less in the cell envelope membrane which was majorly composed of polymeric cellulose. The ion beam bombardment caused chain-scission dominant damage in the polymer and electrical property changes such as increase in the impedance in the envelope membrane. These nano-modifications of the cell envelope eventually enhanced the permeability of the envelope membrane to favor the DNA transfer. The paper reports details of our research in this direction.

Testing time-dependent density functional theory with depopulated molecular orbitals for predicting electronic excitation energies of valence, Rydberg, and charge-transfer states and potential energies near a conical intersection

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Shaohong L.; Truhlar, Donald G., E-mail: truhlar@umn.edu

2014-09-14

Kohn-Sham (KS) time-dependent density functional theory (TDDFT) with most exchange-correlation functionals is well known to systematically underestimate the excitation energies of Rydberg and charge-transfer excited states of atomic and molecular systems. To improve the description of Rydberg states within the KS TDDFT framework, Gaiduk et al. [Phys. Rev. Lett. 108, 253005 (2012)] proposed a scheme that may be called HOMO depopulation. In this study, we tested this scheme on an extensive dataset of valence and Rydberg excitation energies of various atoms, ions, and molecules. It is also tested on a charge-transfer excitation of NH{sub 3}-F{sub 2} and on the potentialmore » energy curves of NH{sub 3} near a conical intersection. We found that the method can indeed significantly improve the accuracy of predicted Rydberg excitation energies while preserving reasonable accuracy for valence excitation energies. However, it does not appear to improve the description of charge-transfer excitations that are severely underestimated by standard KS TDDFT with conventional exchange-correlation functionals, nor does it perform appreciably better than standard TDDFT for the calculation of potential energy surfaces.« less

Extracting electron transfer coupling elements from constrained density functional theory

NASA Astrophysics Data System (ADS)

Wu, Qin; Van Voorhis, Troy

2006-10-01

Constrained density functional theory (DFT) is a useful tool for studying electron transfer (ET) reactions. It can straightforwardly construct the charge-localized diabatic states and give a direct measure of the inner-sphere reorganization energy. In this work, a method is presented for calculating the electronic coupling matrix element (Hab) based on constrained DFT. This method completely avoids the use of ground-state DFT energies because they are known to irrationally predict fractional electron transfer in many cases. Instead it makes use of the constrained DFT energies and the Kohn-Sham wave functions for the diabatic states in a careful way. Test calculations on the Zn2+ and the benzene-Cl atom systems show that the new prescription yields reasonable agreement with the standard generalized Mulliken-Hush method. We then proceed to produce the diabatic and adiabatic potential energy curves along the reaction pathway for intervalence ET in the tetrathiafulvalene-diquinone (Q-TTF-Q) anion. While the unconstrained DFT curve has no reaction barrier and gives Hab≈17kcal /mol, which qualitatively disagrees with experimental results, the Hab calculated from constrained DFT is about 3kcal /mol and the generated ground state has a barrier height of 1.70kcal/mol, successfully predicting (Q-TTF-Q)- to be a class II mixed-valence compound.

Enhanced luminescence in Eu-doped ZnO nanocrystalline films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suzuki, Keigo, E-mail: ksuzuki@murata.com; Murayama, Koji; Tanaka, Nobuhiko

We found an enhancement of Eu{sup 3+} emissions in Eu-doped ZnO nanocrystalline films fabricated by microemulsion method. The Eu{sup 3+} emission intensities were increased by reducing annealing temperatures from 633 K to 533 K. One possible explanation for this phenomenon is that the size reduction enhances the energy transfer from ZnO nanoparticles to Eu{sup 3+} ions. Also, the shift of the charge-transfer band into the low-energy side of the absorption edge is found to be crucial, which seems to expedite the energy transfer from O atoms to Eu{sup 3+} ions. These findings will be useful for the material design of Eu-doped ZnOmore » phosphors.« less

Metal-to-metal charge transfer transitions - Interpretation of visible-region spectra of the moon and lunar materials

NASA Technical Reports Server (NTRS)

Loeffler, B. M.; Burns, R. G.; Tossell, J. A.

1975-01-01

Prominent bands in the spectral profiles of Fe-Ti phases in lunar samples have been attributed to charge-transfer transitions between Fe and Ti cations, and a model is presented for calculating charge transfer energies from energy levels computed by the SCF-X(alpha) scattered wave molecular orbital method for isolated MO6 octahedral coordination clusters containing Fe(2+), Fe(3+), Ti(3+), and Ti(4+) cations. The calculated charge transfer energy for the Fe(2+) to Ti(4+) transition correlates well with a measured spectral feature around 0.6 micron in ilmenite, and, since ilmenite is a major constituent of mare basalts and dark-mantling material, the observed darkness and blueness of the regolith in lunar black spots is attributed primarily to this transition. The Ti(3+) to Ti(4+) transition is thought to contribute to some phases.

A smart mobile pouch as a biomechanical energy harvester towards self-powered smart wireless power transfer applications.

PubMed

Chandrasekhar, Arunkumar; Alluri, Nagamalleswara Rao; Sudhakaran, M S P; Mok, Young Sun; Kim, Sang-Jae

2017-07-20

A Smart Mobile Pouch Triboelectric Nanogenerator (SMP-TENG) is introduced as a promising eco-friendly approach for scavenging biomechanical energy for powering next generation intelligent devices and smart phones. This is a cost-effective and robust method for harvesting energy from human motion, by utilizing worn fabrics as a contact material. The SMP-TENG is capable of harvesting energy in two operational modes: lateral sliding and vertical contact and separation. Moreover, the SMP-TENG can also act as a self-powered emergency flashlight and self-powered pedometer during normal human motion. A wireless power transmission setup integrated with SMP-TENG is demonstrated. This upgrades the traditional energy harvesting device into a self-powered wireless power transfer SMP-TENG. The wirelessly transferred power can be used to charge a Li-ion battery and light LEDs. The SMP-TENG opens a wide range of opportunities in the field of self-powered devices and low maintenance energy harvesting systems for portable and wearable electronic gadgets.

Comparison of approximate solutions to the phonon Boltzmann transport equation with the relaxation time approximation: Spherical harmonics expansions and the discrete ordinates method

NASA Astrophysics Data System (ADS)

Christenson, J. G.; Austin, R. A.; Phillips, R. J.

2018-05-01

The phonon Boltzmann transport equation is used to analyze model problems in one and two spatial dimensions, under transient and steady-state conditions. New, explicit solutions are obtained by using the P1 and P3 approximations, based on expansions in spherical harmonics, and are compared with solutions from the discrete ordinates method. For steady-state energy transfer, it is shown that analytic expressions derived using the P1 and P3 approximations agree quantitatively with the discrete ordinates method, in some cases for large Knudsen numbers, and always for Knudsen numbers less than unity. However, for time-dependent energy transfer, the PN solutions differ qualitatively from converged solutions obtained by the discrete ordinates method. Although they correctly capture the wave-like behavior of energy transfer at short times, the P1 and P3 approximations rely on one or two wave velocities, respectively, yielding abrupt, step-changes in temperature profiles that are absent when the angular dependence of the phonon velocities is captured more completely. It is shown that, with the gray approximation, the P1 approximation is formally equivalent to the so-called "hyperbolic heat equation." Overall, these results support the use of the PN approximation to find solutions to the phonon Boltzmann transport equation for steady-state conditions. Such solutions can be useful in the design and analysis of devices that involve heat transfer at nanometer length scales, where continuum-scale approaches become inaccurate.

Micro-beam friction liner and method of transferring energy

DOEpatents

Mentesana, Charles [Leawood, KS

2007-07-17

A micro-beam friction liner adapted to increase performance and efficiency and reduce wear in a piezoelectric motor or actuator or other device using a traveling or standing wave to transfer energy in the form of torque and momentum. The micro-beam friction liner comprises a dense array of micro-beam projections having first ends fixed relative to a rotor and second ends projecting substantially toward a plurality of teeth of a stator, wherein the micro-beam projections are compressed and bent during piezoelectric movement of the stator teeth, thereby storing the energy, and then react against the stator teeth to convert the stored energy stored to rotational energy in the rotor.

Prediction of free turbulent mixing using a turbulent kinetic energy method

NASA Technical Reports Server (NTRS)

Harsha, P. T.

1973-01-01

Free turbulent mixing of two-dimensional and axisymmetric one- and two-stream flows is analyzed by a relatively simple turbulent kinetic energy method. This method incorporates a linear relationship between the turbulent shear and the turbulent kinetic energy and an algebraic relationship for the length scale appearing in the turbulent kinetic energy equation. Good results are obtained for a wide variety of flows. The technique is shown to be especially applicable to flows with heat and mass transfer, for which nonunity Prandtl and Schmidt numbers may be assumed.

Path Sampling Methods for Enzymatic Quantum Particle Transfer Reactions

PubMed Central

Dzierlenga, M.W.; Varga, M.J.

2016-01-01

The mechanisms of enzymatic reactions are studied via a host of computational techniques. While previous methods have been used successfully, many fail to incorporate the full dynamical properties of enzymatic systems. This can lead to misleading results in cases where enzyme motion plays a significant role in the reaction coordinate, which is especially relevant in particle transfer reactions where nuclear tunneling may occur. In this chapter, we outline previous methods, as well as discuss newly developed dynamical methods to interrogate mechanisms of enzymatic particle transfer reactions. These new methods allow for the calculation of free energy barriers and kinetic isotope effects (KIEs) with the incorporation of quantum effects through centroid molecular dynamics (CMD) and the full complement of enzyme dynamics through transition path sampling (TPS). Recent work, summarized in this chapter, applied the method for calculation of free energy barriers to reaction in lactate dehydrogenase (LDH) and yeast alcohol dehydrogenase (YADH). It was found that tunneling plays an insignificant role in YADH but plays a more significant role in LDH, though not dominant over classical transfer. Additionally, we summarize the application of a TPS algorithm for the calculation of reaction rates in tandem with CMD to calculate the primary H/D KIE of YADH from first principles. It was found that the computationally obtained KIE is within the margin of error of experimentally determined KIEs, and corresponds to the KIE of particle transfer in the enzyme. These methods provide new ways to investigate enzyme mechanism with the inclusion of protein and quantum dynamics. PMID:27497161

Energy transfer and reaction dynamics of matrix-isolated 1,2-difluoroethane-d4

NASA Astrophysics Data System (ADS)

Raff, Lionel M.

1990-09-01

The molecular dynamics of vibrationally excited 1,2-difluoroethane-d4 isolated in Ar, Kr, and Xe matrices at 12 K are investigated using trajectory methods. The matrix model is an fcc crystal containing 125 unit cells with 666 atoms in a cubic (5×5×5) arrangement. It is assumed that 1,2-difluoroethane-d4 is held interstitially within the volume bounded by the innermost unit cell of the crystal. The transport effects of the bulk are simulated using the velocity reset method introduced by Riley, Coltrin, and Diestler [J. Chem. Phys. 88, 5934 (1988)]. The system potential is written as the separable sum of a lattice potential, a lattice-molecule interaction and a gas-phase potential for 1,2-difluoroethane. The first two of these are assumed to have pairwise form while the molecular potential is a modified form of the global potential previously developed for 1,2-difluoroethane [J. Phys. Chem. 91, 3266 (1987)]. Calculated sublimation energies for the pure crystals are in good accord with the experimental data. The distribution of metastable-state energies for matrix-isolated 1,2-difluoroethane-d4 is Gaussian in form. In krypton, the full width at half maximum for the distribution is 0.37 eV. For a total excitation energy of 6.314 eV, the observed dynamic processes are vibrational relaxation, orientational exchange, and four-center DF elimination reactions. The first of these processes is characterized by a near linear, first-order decay curve with rate coefficients in the range 1.30-1.48×1011 s-1. The average rates in krypton and xenon are nearly equal. The process is slightly slower in argon. The decay curves exhibit characteristic high-frequency oscillations that are generally seen in energy transfer studies. It is demonstrated that these oscillations are associated with the frequencies for intramolecular energy transfer so that the entire frequency spectrum for such transfer processes can be obtained from the Fourier transform of the decay curve. Orientational exchange is shown to occur with much greater frequency as the unit cell spacing decreases. The occurrence of orientational exchange generally results in a very rapid dissipation of molecular rotational energy to the lattice which causes a characteristic break to occur in the decay curve. It is shown that 16% of the total energy transfer to the lattice in argon is a result of such rotational energy transfer. The propensity for four-center DF elimination is found to be greater in argon than in either krypton or xenon. The relaxation data show that this effect is not the result of different energy transfer rates but is probably associated with steric effects resulting from the smaller lattice dimensions in argon. Isotope effects upon the energy partitioning in unimolecular reactions of 1,2-difluoroethane and upon the energy transfer dynamics under matrix-isolation conditions are also reported.

Effects of heat transfer and energy absorption in the ablation of biological tissues by pulsetrain-burst (>100 MHz) ultrafast laser processing

NASA Astrophysics Data System (ADS)

Forrester, Paul; Bol, Kieran; Lilge, Lothar; Marjoribanks, Robin

2006-09-01

Energy absorption and heat transfer are important factors for regulating the effects of ablation of biological tissues. Heat transfer to surrounding material may be desirable when ablating hard tissue, such as teeth or bone, since melting can produce helpful material modifications. However, when ablating soft tissue it is important to minimize heat transfer to avoid damage to healthy tissue - for example, in eye refractive surgery (e.g., Lasik), nanosecond pulses produce gross absorption and heating in tissue, leading to shockwaves, which kill and thin the non-replicating epithelial cells on the inside of the cornea; ultrafast pulses are recognized to reduce this effect. Using a laser system that delivers 1ps pulses in 10μs pulsetrains at 133MHz we have studied a range of heat- and energy-transfer effects on hard and soft tissue. We describe the ablation of tooth dentin and enamel under various conditions to determine the ablation rate and chemical changes that occur. Furthermore, we characterize the impact of pulsetrain-burst treatment of collagen-based tissue to determine more efficient methods of energy transfer to soft tissues. By studying the optical science of laser tissue interaction we hope to be able to make qualitative improvements to medical treatments using lasers.

A seesaw-type approach for enhancing nonlinear energy harvesting

NASA Astrophysics Data System (ADS)

Deng, Huaxia; Wang, Zhemin; Du, Yu; Zhang, Jin; Ma, Mengchao; Zhong, Xiang

2018-05-01

Harvesting sustainable mechanical energy is the ultimate objective of nonlinear energy harvesters. However, overcoming potential barriers, especially without the use of extra excitations, poses a great challenge for the development of nonlinear generators. In contrast to the existing methods, which typically modify the barrier height or utilize additional excitations, this letter proposes a seesaw-type approach to facilitate escape from potential wells by transfer of internal energy, even under low-intensity excitation. This approach is adopted in the design of a seesaw-type nonlinear piezoelectric energy harvester and the energy transfer process is analyzed by deriving expressions for the energy to reveal the working mechanism. Comparison experiments demonstrate that this approach improves energy harvesting in terms of an increase in the working frequency bandwidth by a factor of 60.14 and an increase in the maximum output voltage by a factor of 5.1. Moreover, the output power is increased by a factor of 51.3, which indicates that this approach significantly improves energy collection efficiency. This seesaw-type approach provides a welcome boost to the development of renewable energy collection methods by improving the efficiency of harvesting of low-intensity ambient mechanical energy.

Photoinduced Ultrafast Intramolecular Excited-State Energy Transfer in the Silylene-Bridged Biphenyl and Stilbene (SBS) System: A Nonadiabatic Dynamics Point of View.

PubMed

Wang, Jun; Huang, Jing; Du, Likai; Lan, Zhenggang

2015-07-09

The photoinduced intramolecular excited-state energy-transfer (EET) process in conjugated polymers has received a great deal of research interest because of its important role in the light harvesting and energy transport of organic photovoltaic materials in photoelectric devices. In this work, the silylene-bridged biphenyl and stilbene (SBS) system was chosen as a simplified model system to obtain physical insight into the photoinduced intramolecular energy transfer between the different building units of the SBS copolymer. In the SBS system, the vinylbiphenyl and vinylstilbene moieties serve as the donor (D) unit and the acceptor (A) unit, respectively. The ultrafast excited-state dynamics of the SBS system was investigated from the point of view of nonadiabatic dynamics with the surface-hopping method at the TDDFT level. The first two excited states (S1 and S2) are characterized by local excitations at the acceptor (vinylstilbene) and donor (vinylbiphenyl) units, respectively. Ultrafast S2-S1 decay is responsible for the intramolecular D-A excitonic energy transfer. The geometric distortion of the D moiety play an essential role in this EET process, whereas the A moiety remains unchanged during the nonadiabatic dynamics simulation. The present work provides a direct dynamical approach to understand the ultrafast intramolecular energy-transfer dynamics in SBS copolymers and other similar organic photovoltaic copolymers.

Using Encapsulated Phase Change Material in Thermal Energy Storage for Baseload Concentrating Solar Power (EPCM-TES)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mathur, Anoop

2013-12-15

Terrafore successfully demonstrated and optimized the manufacturing of capsules containing phase-changing inorganic salts. The phase change was used to store thermal energy collected from a concentrating solar-power plant as latent heat. This latent heat, in addition to sensible heat increased the energy density (energy stored per unit weight of salt) by over 50%, thus requiring 40% less salt and over 60% less capsule container. Therefore, the cost to store high-temperature thermal energy collected in a concentrating solar power plant will be reduced by almost 40% or more, as compared to conventional two-tank, sensible-only storage systems. The cost for thermal energymore » storage (TES) system is expected to achieve the Sun Shot goal of $15 per kWh(t). Costs associated with poor heat-transfer in phase change materials (PCM) were also eliminated. Although thermal energy storage that relies on the latent heat of fusion of PCM improves energy density by as much as 50%, upon energy discharge the salt freezes and builds on the heat transfer surfaces. Since these salts have low thermal conductivity, large heat-transfer areas, or larger conventional heat-exchangers are needed, which increases costs. By encapsulating PCM in small capsules we have increased the heat transfer area per unit volume of salt and brought the heat transfer fluid in direct contact with the capsules. These two improvements have increased the heat transfer coefficient and boosted heat transfer. The program was successful in overcoming the phenomenon of melt expansion in the capsules, which requires the creation of open volume in the capsules or shell to allow for expansion of the molten salt on melting and is heated above its melting point to 550°C. Under contract with the Department of Energy, Terrafore Inc. and Southwest Research Institute, developed innovative method(s) to economically create the open volume or void in the capsule. One method consists of using a sacrificial polymer coating as the middle layer between the salt prill and the shell material. The selected polymer decomposes at temperatures below the melting point of the salt and forms gases which escape through the pores in the capsule shell thus leaving a void in the capsule. We have demonstrated the process with a commonly used inorganic nitrate salt in a low-cost shell material that can withstand over 10,000 high-temperature thermal cycles, or a thirty-year or greater life in a solar plant. The shell used to encapsulate the salt was demonstrated to be compatible with molten salt heat transfer fluid typically used in CSP plants to temperatures up to 600 °C. The above findings have led to the concept of a cascaded arrangement. Salts with different melting points can be encapsulated using the same recipe and contained in a packed bed by cascading the salt melting at higher melting point at the top over the salt melting at lower melting point towards the bottom of the tank. This cascaded energy storage is required to effectively transfer the sensible heat collected in heat transfer fluids between the operating temperatures and utilize the latent heat of fusion in the salts inside the capsule. Mathematical models indicate that over 90% of the salts will undergo phase change by using three salts in equal proportion. The salts are selected such that the salt at the top of the tank melts at about 15°C below the high operating-temperature, and the salt at the bottom of the tank melts 15°C above the low operating-temperature. The salt in the middle of tank melts in-between the operating temperature of the heat transfer fluid. A cascaded arrangement leads to the capture of 90% of the latent-heat of fusion of salts and their sensible heats. Thus the energy density is increased by over 50% from a sensible-only, two-tank thermal energy storage. Furthermore, the Terrafore cascaded storage method requires only one tank as opposed to the two-tanks used in sensible heat storage. Since heat is transferred from the heat transfer fluid by direct contact with capsules, external heat-exchangers are not required for charging storage. Thus, the cost of the thermal storage system is reduced due to smaller containers and less salt. The optimum salt proportions, their melting temperature and the number of salts in the cascade are determined by raw materials costs and the mathematical model. We estimate the processing cost of the encapsulation to be low, where the major cost of the capsule will be the cost of the phase-change salt(s). Our economic analyses show that the cost of EPCM-TES is about $17.98 per kWh(t), which is about 40% lower than the $28.36 per kWh(t) for a two-tank sensible heat TES for a large scale CSP-TES design. Finally, additional improvements in the heat-transfer fluids, currently in development elsewhere will further improve the energy density to achieve the SunShot goal of $15 per kWh(t).« less

Transfer Printing Method to Obtain Polarized Light Emission in Organic Light-Emitting Device

NASA Astrophysics Data System (ADS)

Noh, Hee Yeon; Park, Chang-sub; Park, Ji-Sub; Kang, Shin-Won; Kim, Hak-Rin

2012-06-01

We demonstrate a transfer printing method to obtain polarized light emission in organic light-emitting devices (OLEDs). On a rubbed self-assembled monolayer (SAM), a spin-coated liquid crystalline light-emissive polymer is aligned along the rubbing direction because of the anisotropic interfacial intermolecular interaction. Owing to the low surface energy of the SAM surface, the light-emissive layer was easily transferred to a patterned poly(dimethylsiloxane) (PDMS) stamp surface without degrading the ordering. Finally, a polarized light-emissive OLED device was prepared by transferring the patterned light-emissive layer to the charge transport layer of the OLED structure.

Monte Carlo Study on Carbon-Gradient-Doped Silica Aerogel Insulation.

PubMed

Zhao, Y; Tang, G H

2015-04-01

Silica aerogel is almost transparent for wavelengths below 8 µm where significant energy is transferred by thermal radiation. The radiative heat transfer can be restricted at high temperature if doped with carbon powder in silica aerogel. However, different particle sizes of carbon powder doping have different spectral extinction coefficients and the doped carbon powder will increase the solid conduction of silica aerogel. This paper presents a theoretical method for determining the optimal carbon doping in silica aerogel to minimize the energy transfer. Firstly we determine the optimal particle size by combining the spectral extinction coefficient with blackbody radiation and then evaluate the optimal doping amount between heat conduction and radiation. Secondly we develop the Monte Carlo numerical method to study radiative properties of carbon-gradient-doped silica aerogel to decrease the radiative heat transfer further. The results indicate that the carbon powder is able to block infrared radiation and thus improve the thermal insulating performance of silica aerogel effectively.

Thermo-aerodynamic efficiency of non-circular ducts with vortex enhancement of heat exchange in different types of compact heat exchangers

NASA Astrophysics Data System (ADS)

Vasilev, V. Ya; Nikiforova, S. A.

2018-03-01

Experimental studies of thermo-aerodynamic characteristics of non-circular ducts with discrete turbulators on walls and interrupted channels have confirmed the rational enhancement of convective heat transfer, in which the growth of heat transfer outstrips or equals the growth of aerodynamic losses. Determining the regularities of rational (energy-saving) enhancement of heat transfer and the proposed method for comparing the characteristics of smooth-channel (without enhancement) heat exchangers with effective analogs provide new results, confirming the high efficiency of vortex enhancement of convective heat transfer in non-circular ducts of plate-finned heat exchange surfaces. This allows creating heat exchangers with much smaller mass and volume for operation in energy-saving modes.

Direct metal transfer printing on flexible substrate for fabricating optics functional devices

NASA Astrophysics Data System (ADS)

Jiang, Yingjie; Zhou, Xiaohong; Zhang, Feng; Shi, Zhenwu; Chen, Linsen; Peng, Changsi

2015-11-01

New functional materials and devices based on metal patterns can be widely used in many new and expanding industries,such as flat panel displays, alternative energy,sensors and so on. In this paper, we introduce a new transfer printing method for fabricating metal optics functional devices. This method can directly transfer a metal pattern from a polyethylene terephthalate (PET)supported UV or polydimethylsiloxane (PDMS) pattern to another PET substrate. Purely taking advantage of the anaerobic UV curing adhesive (a-UV) on PET substrate, metal film can be easily peeled off from micro/nano-structured surface. As a result, metal film on the protrusion can be selectively transferred onto the target substrate, to make it the metal functional surface. But which on the bottom can not be transferred. This method provides low cost fabrication of metal thin film devices by avoiding high cost lithography process. Compared with conventional approach, this method can get more smooth rough edges and has wider tolerance range for the original master mold. Future developments and potential applications of this metal transfer method will be addressed.

The multistate impact parameter method for molecular charge exchange in nitrogen

NASA Technical Reports Server (NTRS)

Ioup, J. W.

1980-01-01

The multistate impact parameter method is applied to the calculation of total cross sections for low energy change transfer between nitrogen ions and nitrogen molecules. Experimental data showing the relationships between total cross section and ion energy for various pressures and electron ionization energies were obtained. Calculated and experimental cross section values from the work are compared with the experimental and theoretical results of other investigators.

Sacrificial-layer free transfer of mammalian cells using near infrared femtosecond laser pulses

PubMed Central

Zhang, Jun; Hartmann, Bastian; Siegel, Julian; Marchi, Gabriele; Clausen-Schaumann, Hauke; Sudhop, Stefanie; Huber, Heinz P.

2018-01-01

Laser-induced cell transfer has been developed in recent years for the flexible and gentle printing of cells. Because of the high transfer rates and the superior cell survival rates, this technique has great potential for tissue engineering applications. However, the fact that material from an inorganic sacrificial layer, which is required for laser energy absorption, is usually transferred to the printed target structure, constitutes a major drawback of laser based cell printing. Therefore alternative approaches using deep UV laser sources and protein based acceptor films for energy absorption, have been introduced. Nevertheless, deep UV radiation can introduce DNA double strand breaks, thereby imposing the risk of carcinogenesis. Here we present a method for the laser-induced transfer of hydrogels and mammalian cells, which neither requires any sacrificial material for energy absorption, nor the use of UV lasers. Instead, we focus a near infrared femtosecond (fs) laser pulse (λ = 1030 nm, 450 fs) directly underneath a thin cell layer, suspended on top of a hydrogel reservoir, to induce a rapidly expanding cavitation bubble in the gel, which generates a jet of material, transferring cells and hydrogel from the gel/cell reservoir to an acceptor stage. By controlling laser pulse energy, well-defined cell-laden droplets can be transferred with high spatial resolution. The transferred human (SCP1) and murine (B16F1) cells show high survival rates, and good cell viability. Time laps microscopy reveals unaffected cell behavior including normal cell proliferation. PMID:29718923

Thermal management systems and methods

DOEpatents

Gering, Kevin L.; Haefner, Daryl R.

2006-12-12

A thermal management system for a vehicle includes a heat exchanger having a thermal energy storage material provided therein, a first coolant loop thermally coupled to an electrochemical storage device located within the first coolant loop and to the heat exchanger, and a second coolant loop thermally coupled to the heat exchanger. The first and second coolant loops are configured to carry distinct thermal energy transfer media. The thermal management system also includes an interface configured to facilitate transfer of heat generated by an internal combustion engine to the heat exchanger via the second coolant loop in order to selectively deliver the heat to the electrochemical storage device. Thermal management methods are also provided.

Efficient quantum-classical method for computing thermal rate constant of recombination: application to ozone formation.

PubMed

Ivanov, Mikhail V; Babikov, Dmitri

2012-05-14

Efficient method is proposed for computing thermal rate constant of recombination reaction that proceeds according to the energy transfer mechanism, when an energized molecule is formed from reactants first, and is stabilized later by collision with quencher. The mixed quantum-classical theory for the collisional energy transfer and the ro-vibrational energy flow [M. Ivanov and D. Babikov, J. Chem. Phys. 134, 144107 (2011)] is employed to treat the dynamics of molecule + quencher collision. Efficiency is achieved by sampling simultaneously (i) the thermal collision energy, (ii) the impact parameter, and (iii) the incident direction of quencher, as well as (iv) the rotational state of energized molecule. This approach is applied to calculate third-order rate constant of the recombination reaction that forms the (16)O(18)O(16)O isotopomer of ozone. Comparison of the predicted rate vs. experimental result is presented.

Calculating the free energy of transfer of small solutes into a model lipid membrane: Comparison between metadynamics and umbrella sampling

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bochicchio, Davide; Panizon, Emanuele; Ferrando, Riccardo

2015-10-14

We compare the performance of two well-established computational algorithms for the calculation of free-energy landscapes of biomolecular systems, umbrella sampling and metadynamics. We look at benchmark systems composed of polyethylene and polypropylene oligomers interacting with lipid (phosphatidylcholine) membranes, aiming at the calculation of the oligomer water-membrane free energy of transfer. We model our test systems at two different levels of description, united-atom and coarse-grained. We provide optimized parameters for the two methods at both resolutions. We devote special attention to the analysis of statistical errors in the two different methods and propose a general procedure for the error estimation inmore » metadynamics simulations. Metadynamics and umbrella sampling yield the same estimates for the water-membrane free energy profile, but metadynamics can be more efficient, providing lower statistical uncertainties within the same simulation time.« less

Penning ionization widths by Fano-algebraic diagrammatic construction method

NASA Astrophysics Data System (ADS)

Yun, Renjie; Narevicius, Edvardas; Averbukh, Vitali

2018-03-01

We present an ab initio theory and computational method for Penning ionization widths. Our method is based on the Fano theory of resonances, algebraic diagrammatic construction (ADC) scheme for many-electron systems, and Stieltjes imaging procedure. It includes an extension of the Fano-ADC scheme [V. Averbukh and L. S. Cederbaum, J. Chem. Phys. 123, 204107 (2005)] to triplet excited states. Penning ionization widths of various He*-H2 states are calculated as a function of the distance R between He* and H2. We analyze the asymptotic (large-R) dependences of the Penning widths in the region where the well-established electron transfer mechanism of the decay is suppressed by the multipole- and/or spin-forbidden energy transfer. The R-12 and R-8 power laws are derived for the asymptotes of the Penning widths of the singlet and triplet excited states of He*(1s2s1,3S), respectively. We show that the electron transfer mechanism dominates Penning ionization of He*(1s2s 3S)-H2 up until the He*-H2 separation is large enough for the radiative decay of He* to become the dominant channel. The same mechanism also dominates the ionization of He*(1s2s 1S)-H2 when R < 5 Å. We estimate that the regime of energy transfer in the He*-H2 Penning ionization cannot be reached by approaching zero collisional temperature. However, the multipole-forbidden energy transfer mechanism can become important for Penning ionization in doped helium droplets.

Influence of silver nanoparticles on relaxation processes and efficiency of dipole – dipole energy transfer between dye molecules in polymethylmethacrylate films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bryukhanov, V V; Borkunov, R Yu; Tsarkov, M V

The fluorescence and phosphorescence of dyes in thin polymethylmethacrylate (PMMA) films in the presence of ablated silver nanoparticles has been investigated in a wide temperature range by methods of femtosecond and picosecond laser photoexcitation. The fluorescence and phosphorescence times, as well as spectral and kinetic characteristics of rhodamine 6G (R6G) molecules in PMMA films are measured in a temperature range of 80 – 330 K. The temperature quenching activation energy of the fluorescence of R6G molecules in the presence of ablated silver nanoparticles is found. The vibrational relaxation rate of R6G in PMMA films is estimated, the efficiency of themore » dipole – dipole electron energy transfer between R6G and brilliant green molecules (enhanced by plasmonic interaction with ablated silver nanoparticles) is analysed, and the constants of this energy transfer are determined. (nanophotonics)« less

Processes of Heat Transfer in Rheologically Unstable Mixtures of Organic Origin

NASA Astrophysics Data System (ADS)

Tkachenko, S. I.; Pishenina, N. V.; Rumyantseva, T. Yu.

2014-05-01

The dependence of the coefficient of heat transfer from the heat-exchange surface to a rheologically unstable organic mixture on the thermohydrodynamic state of the mixture and its prehistory has been established. A method for multivariant investigation of the process of heat transfer in compound organic mixtures has been proposed; this method makes it possible to evaluate the character and peculiarities of change in the rheological structure of the mixture as functions of the thermohydrodynamic conditions of its treatment. The possibility of evaluating the intensity of heat transfer in a biotechnological system for production of energy carriers at the step of its designing by multivariant investigation of the heat-transfer intensity in rheologically unstable organic mixtures with account of their prehistory has been shown.

Green and energy-efficient methods for the production of metallic nanoparticles

PubMed Central

Naghdi, Mitra; Taheran, Mehrdad; Verma, M; Surampalli, R Y; Valero, J R

2015-01-01

Summary In the last decade, researchers paid great attention to the concept of “Green Chemistry”, which aims at development of efficient methods for the synthesis of nanoparticles (NPs) in terms of the least possible impact on human life and environment. Generally, several reagents including precursors, reducing agents, stabilizing agents and solvents are used for the production of NPs and in some cases, energy is needed to reach the optimum temperature for reduction. Therefore, to develop a green approach, researchers had the opportunity to investigate eco-friendly reagents and new energy transfer techniques. In order to substitute the harmful reagents with green ones, researchers worked on different types of saccharides, polyols, carboxylic acids, polyoxometalates and extracts of various plants that can play the role of reducers, stabilizers or solvents. Also, there are some reports on using ultraviolet (UV), gamma and microwave irradiation that are capable of reducing and provide uniform heating. According to the literature, it is possible to use green reagents and novel energy transfer techniques for production of NPs. However, these new synthesis routes should be optimized in terms of performance, cost, product quality (shape and size distribution) and scale-up capability. This paper presents a review on most of the employed green reagents and new energy transfer techniques for the production of metallic NPs. PMID:26734527

Green and energy-efficient methods for the production of metallic nanoparticles.

PubMed

Naghdi, Mitra; Taheran, Mehrdad; Brar, Satinder Kaur; Verma, M; Surampalli, R Y; Valero, J R

2015-01-01

In the last decade, researchers paid great attention to the concept of "Green Chemistry", which aims at development of efficient methods for the synthesis of nanoparticles (NPs) in terms of the least possible impact on human life and environment. Generally, several reagents including precursors, reducing agents, stabilizing agents and solvents are used for the production of NPs and in some cases, energy is needed to reach the optimum temperature for reduction. Therefore, to develop a green approach, researchers had the opportunity to investigate eco-friendly reagents and new energy transfer techniques. In order to substitute the harmful reagents with green ones, researchers worked on different types of saccharides, polyols, carboxylic acids, polyoxometalates and extracts of various plants that can play the role of reducers, stabilizers or solvents. Also, there are some reports on using ultraviolet (UV), gamma and microwave irradiation that are capable of reducing and provide uniform heating. According to the literature, it is possible to use green reagents and novel energy transfer techniques for production of NPs. However, these new synthesis routes should be optimized in terms of performance, cost, product quality (shape and size distribution) and scale-up capability. This paper presents a review on most of the employed green reagents and new energy transfer techniques for the production of metallic NPs.

Amorphous carbon nanoparticle used as novel resonance energy transfer acceptor for chemiluminescent immunoassay of transferrin.

PubMed

Gao, Hongfei; Wang, Wenwen; Wang, Zhenxing; Han, Jing; Fu, Zhifeng

2014-03-28

Amorphous carbon nanoparticles (ACNPs) showing highly efficient quenching of chemiluminescence (CL) were prepared from candle soot with a very simple protocol. The prepared ACNP was employed as the novel energy acceptor for a chemiluminescence resonance energy transfer (CRET)-based immunoassay. In this work, ACNP was linked with transferrin (TRF), and horseradish peroxidase (HRP) was conjugated to TRF antibody (HRP-anti-TRF). The immunoreaction rendered the distance between the ACNP acceptor and the HRP-catalyzed CL emitter to be short enough for CRET occurring. In the presence of TRF, this antigen competed with ACNP-TRF for HRP-anti-TRF, thus led to the decreased occurrence of CRET. A linear range of 20-400 ng mL(-1) and a limit of detection of 20 ng mL(-1) were obtained in this immunoassay. The proposed method was successfully applied for detection of TRF levels in human sera, and the results were in good agreement with ELISA method. Moreover, the ACNPs show higher energy transfer efficiency than other conventional nano-scaled energy acceptors such as graphene oxide in CRET assay. It is anticipated that this approach can be developed for determination of other analytes with low cost, simple manipulation and high specificity. Copyright © 2014 Elsevier Ltd. All rights reserved.

Applying 2D-2cLIF-EET thermometry for micro-droplet internal temperature imaging

NASA Astrophysics Data System (ADS)

Palmer, Johannes; Reddemann, Manuel A.; Kirsch, Valeri; Kneer, Reinhold

2018-03-01

A new measurement system called "pulsed 2D-2cLIF-EET" has been developed to study temperature fields inside micro-droplets. Pulsed fluorescence excitation allows motion blur suppression and thus simultaneous measurement of droplet size and temperature. Occurrence of morphology-dependent resonances and subsequent stimulated dye emission are accounted for by using "enhanced energy transfer". The energy transfer requires a second dye that allows re-absorption of stimulated emission and thus enables a shift of dye-lasing to higher wavelengths. However, records of the droplet's internal temperature field reveal a nonphysical inhomogeneity that is based on locally changing dye excitation intensity and locally changing efficiency of the energy transfer. Dynamics of the inhomogeneity effect are studied extensively by imaging and spectroscopy. Results are used for method optimization.

Monitoring Ligand-Activated Protein-Protein Interactions Using Bioluminescent Resonance Energy Transfer (BRET) Assay.

PubMed

Coriano, Carlos; Powell, Emily; Xu, Wei

2016-01-01

The bioluminescent resonance energy transfer (BRET) assay has been extensively used in cell-based and in vivo imaging systems for detecting protein-protein interactions in the native environment of living cells. These protein-protein interactions are essential for the functional response of many signaling pathways to environmental chemicals. BRET has been used as a toxicological tool for identifying chemicals that either induce or inhibit these protein-protein interactions. This chapter focuses on describing the toxicological applications of BRET and its optimization as a high-throughput detection system in live cells. Here we review the construction of BRET fusion proteins, describe the BRET methodology, and outline strategies to overcome obstacles that may arise. Furthermore, we describe the advantage of BRET over other resonance energy transfer methods for monitoring protein-protein interactions.

Testing of concrete by laser ablation

DOEpatents

Flesher, D.J.; Becker, D.L.; Beem, W.L.; Berry, T.C.; Cannon, N.S.

1997-01-07

A method is disclosed for testing concrete in a structure in situ, by: directing a succession of pulses of laser radiation at a point on the structure so that each pulse effects removal of a quantity of concrete and transfers energy to the concrete; detecting a characteristic of energy which has been transferred to the concrete; determining, separately from the detecting step, the total quantity of concrete removed by the succession of pulses; and calculating a property of the concrete on the basis of the detected energy characteristic and the determined total quantity of concrete removed. 1 fig.

High temperature underground thermal energy storage system for solar energy

NASA Technical Reports Server (NTRS)

Collins, R. E.

1980-01-01

The activities feasibility of high temperature underground thermal storage of energy was investigated. Results indicate that salt cavern storage of hot oil is both technically and economically feasible as a method of storing huge quantities of heat at relatively low cost. One particular system identified utilizes a gravel filled cavern leached within a salt dome. Thermal losses are shown to be less than one percent of cyclically transferred heat. A system like this having a 40 MW sub t transfer rate capability and over eight hours of storage capacity is shown to cost about $13.50 per KWh sub t.

Matching of renewable source of energy generation graphs and electrical load in local energy system

NASA Astrophysics Data System (ADS)

Lezhniuk, Petro; Komar, Vyacheslav; Sobchuk, Dmytro; Kravchuk, Sergiy; Kacejko, Piotr; Zavidsky, Vladislav

2017-08-01

The paper contains the method of matching generation graph of photovoltaic electric stations and consumers. Characteristic feature of this method is the application of morphometric analysis for assessment of non-uniformity of the integrated graph of energy supply, optimal coefficients of current distribution, that enables by mean of refining the powers, transferring in accordance with the graph , to provide the decrease of electric energy losses in the grid and transport task, as the optimization tool.

Förster-type energy transfer as a probe for changes in local fluctuations of the protein matrix.

PubMed

Somogyi, B; Matkó, J; Papp, S; Hevessy, J; Welch, G R; Damjanovich, S

1984-07-17

Much evidence, on both theoretical and experimental sides, indicates the importance of local fluctuations (in energy levels, conformational substates, etc.) of the macromolecular matrix in the biological activity of proteins. We describe here a novel application of the Förster-type energy-transfer process capable of monitoring changes both in local fluctuations and in conformational states of macromolecules. A new energy-transfer parameter, f, is defined as an average transfer efficiency, [E], normalized by the actual average quantum efficiency of the donor fluorescence, [phi D]. A simple oscillator model (for a one donor-one acceptor system) is presented to show the sensitivity of this parameter to changes in amplitudes of local fluctuations. The different modes of averaging (static, dynamic, and intermediate cases) occurring for a given value of the average transfer rate, [kt], and the experimental requirements as well as limitations of the method are also discussed. The experimental tests were performed on the ribonuclease T1-pyridoxamine 5'-phosphate conjugate (a one donor-one acceptor system) by studying the change of the f parameter with temperature, an environmental parameter expectedly perturbing local fluctuations of proteins. The parameter f increased with increasing temperature as expected on the basis of the oscillator model, suggesting that it really reflects changes of fluctuation amplitudes (significant changes in the orientation factor, k2, as well as in the spectral properties of the fluorophores can be excluded by anisotropy measurements and spectral investigations). Possibilities of the general applicability of the method are also discussed.

Probing the communication of deoxythymidine triphosphate in HIV-1 reverse transcriptase by communication maps and interaction energy studies.

PubMed

Gnanasekaran, Ramachandran

2017-11-08

We calculate communication maps for HIV-1 Reverse Transcriptase (RT) to elucidate energy transfer pathways between deoxythymidine triphosphate (dTTP) and other parts of the protein. This approach locates energy transport channels from the dTTP to remote regions of the protein via residues and water molecules. We examine the water dynamics near the catalytic site of HIV-1 RT by molecular dynamics (MD) simulations. We find that, within the catalytic site, the relaxation of water molecules is similar to that of the hydration water molecules present in other proteins and the relaxation time scale is fast enough to transport energy and helps in communication between dTTP and other residues in the system. To quantify energy transfer, we also calculate the interaction energies of dTTP, 2Mg 2+ , doxy-guanosine nucleotide (DG22) with their surrounding residues by using the B3LYP-D3 method. The results, from classical vibrational energy diffusivity and QM interaction energy, are complementary to identify the important residues involved in the process of polymerization. The positive and negative interactions by dTTP with different types of residues in the catalytic region make the residues transfer energy through vibrational communication.

Cerenkov Radiation Energy Transfer (CRET) Imaging: A Novel Method for Optical Imaging of PET Isotopes in Biological Systems

PubMed Central

Dothager, Robin S.; Goiffon, Reece J.; Jackson, Erin; Harpstrite, Scott; Piwnica-Worms, David

2010-01-01

Background Positron emission tomography (PET) allows sensitive, non-invasive analysis of the distribution of radiopharmaceutical tracers labeled with positron (β+)-emitting radionuclides in small animals and humans. Upon β+ decay, the initial velocity of high-energy β+ particles can momentarily exceed the speed of light in tissue, producing Cerenkov radiation that is detectable by optical imaging, but is highly absorbed in living organisms. Principal Findings To improve optical imaging of Cerenkov radiation in biological systems, we demonstrate that Cerenkov radiation from decay of the PET isotopes 64Cu and 18F can be spectrally coupled by energy transfer to high Stokes-shift quantum nanoparticles (Qtracker705) to produce highly red-shifted photonic emissions. Efficient energy transfer was not detected with 99mTc, a predominantly γ-emitting isotope. Similar to bioluminescence resonance energy transfer (BRET) and fluorescence resonance energy transfer (FRET), herein we define the Cerenkov radiation energy transfer (CRET) ratio as the normalized quotient of light detected within a spectral window centered on the fluorophore emission divided by light detected within a spectral window of the Cerenkov radiation emission to quantify imaging signals. Optical images of solutions containing Qtracker705 nanoparticles and [18F]FDG showed CRET ratios in vitro as high as 8.8±1.1, while images of mice with subcutaneous pseudotumors impregnated with Qtracker705 following intravenous injection of [18F]FDG showed CRET ratios in vivo as high as 3.5±0.3. Conclusions Quantitative CRET imaging may afford a variety of novel optical imaging applications and activation strategies for PET radiopharmaceuticals and other isotopes in biomaterials, tissues and live animals. PMID:20949021

Cerenkov radiation energy transfer (CRET) imaging: a novel method for optical imaging of PET isotopes in biological systems.

PubMed

Dothager, Robin S; Goiffon, Reece J; Jackson, Erin; Harpstrite, Scott; Piwnica-Worms, David

2010-10-11

Positron emission tomography (PET) allows sensitive, non-invasive analysis of the distribution of radiopharmaceutical tracers labeled with positron (β(+))-emitting radionuclides in small animals and humans. Upon β(+) decay, the initial velocity of high-energy β(+) particles can momentarily exceed the speed of light in tissue, producing Cerenkov radiation that is detectable by optical imaging, but is highly absorbed in living organisms. To improve optical imaging of Cerenkov radiation in biological systems, we demonstrate that Cerenkov radiation from decay of the PET isotopes (64)Cu and (18)F can be spectrally coupled by energy transfer to high Stokes-shift quantum nanoparticles (Qtracker705) to produce highly red-shifted photonic emissions. Efficient energy transfer was not detected with (99m)Tc, a predominantly γ-emitting isotope. Similar to bioluminescence resonance energy transfer (BRET) and fluorescence resonance energy transfer (FRET), herein we define the Cerenkov radiation energy transfer (CRET) ratio as the normalized quotient of light detected within a spectral window centered on the fluorophore emission divided by light detected within a spectral window of the Cerenkov radiation emission to quantify imaging signals. Optical images of solutions containing Qtracker705 nanoparticles and [(18)F]FDG showed CRET ratios in vitro as high as 8.8±1.1, while images of mice with subcutaneous pseudotumors impregnated with Qtracker705 following intravenous injection of [(18)F]FDG showed CRET ratios in vivo as high as 3.5±0.3. Quantitative CRET imaging may afford a variety of novel optical imaging applications and activation strategies for PET radiopharmaceuticals and other isotopes in biomaterials, tissues and live animals.

Serrating Nozzle Surfaces for Complete Transfer of Droplets

NASA Technical Reports Server (NTRS)

Kim, Chang-Jin " CJ" ; Yi, Uichong

2010-01-01

A method of ensuring the complete transfer of liquid droplets from nozzles in microfluidic devices to nearby surfaces involves relatively simple geometric modification of the nozzle surfaces. The method is especially applicable to nozzles in print heads and similar devices required to dispense liquid droplets having precise volumes. Examples of such devices include heads for soft printing of ink on paper and heads for depositing droplets of deoxyribonucleic acid (DNA) or protein solutions on glass plates to form microarrays of spots for analysis. The main purpose served by the present method is to ensure that droplets transferred from a nozzle have consistent volume, as needed to ensure accuracy in microarray analysis or consistent appearance of printed text and images. In soft printing, droplets having consistent volume are generated inside a print head, but in the absence of the present method, the consistency is lost in printing because after each printing action (in which a drop is ejected from a nozzle), a small residual volume of liquid remains attached to the nozzle. By providing for complete transfer of droplets (and thus eliminating residual liquid attached to the nozzle) the method ensures consistency of volume of transferred droplets. An additional benefit of elimination of residue is prevention of cross-contamination among different liquids printed through the same nozzle a major consideration in DNA microarray analysis. The method also accelerates the printing process by minimizing the need to clean a printing head to prevent cross-contamination. Soft printing involves a hydrophobic nozzle surface and a hydrophilic print surface. When the two surfaces are brought into proximity such that a droplet in the nozzle makes contact with the print surface, a substantial portion of the droplet becomes transferred to the print surface. Then as the nozzle and the print surface are pulled apart, the droplet is pulled apart and most of the droplet remains on the print surface. The basic principle of the present method is to reduce the liquid-solid surface energy of the nozzle to a level sufficiently below the intrinsic solid-liquid surface energy of the nozzle material so that the droplet is not pulled apart and, instead, the entire droplet volume becomes transferred to the print surface. In this method, the liquid-solid surface energy is reduced by introducing artificial surface roughness in the form of micromachined serrations on the inner nozzle surface (see figure). The method was tested in experiments on soft printing of DNA solutions and of deionized water through 0.5-mm-diameter nozzles, of which some were not serrated, some were partially serrated, and some were fully serrated. In the nozzles without serrations, transfer was incomplete; that is, residual liquids remained in the nozzles after printing. However, in every nozzle in which at least half the inner surface was serrated, complete transfer of droplets to the print surface was achieved.

Energy transfer of highly vibrationally excited biphenyl.

PubMed

Hsu, Hsu Chen; Dyakov, Yuri; Ni, Chi-Kung

2010-11-07

The energy transfer between Kr atoms and highly vibrationally excited, rotationally cold biphenyl in the triplet state was investigated using crossed-beam/time-of-flight mass spectrometer/time-sliced velocity map ion imaging techniques. Compared to the energy transfer of naphthalene, energy transfer of biphenyl shows more forward scattering, less complex formation, larger cross section for vibrational to translational (V→T) energy transfer, smaller cross section for translational to vibrational and rotational (T→VR) energy transfer, larger total collisional cross section, and more energy transferred from vibration to translation. Significant increase in the large V→T energy transfer probabilities, termed supercollisions, was observed. The difference in the energy transfer of highly vibrationally excited molecules between rotationally cold naphthalene and rotationally cold biphenyl is very similar to the difference in the energy transfer of highly vibrationally excited molecules between rotationally cold naphthalene and rotationally hot naphthalene. The low-frequency vibrational modes with out-of-plane motion and rotationlike wide-angle motion are attributed to make the energy transfer of biphenyl different from that of naphthalene.

Extracting electron transfer coupling elements from constrained density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu Qin; Van Voorhis, Troy

2006-10-28

Constrained density functional theory (DFT) is a useful tool for studying electron transfer (ET) reactions. It can straightforwardly construct the charge-localized diabatic states and give a direct measure of the inner-sphere reorganization energy. In this work, a method is presented for calculating the electronic coupling matrix element (H{sub ab}) based on constrained DFT. This method completely avoids the use of ground-state DFT energies because they are known to irrationally predict fractional electron transfer in many cases. Instead it makes use of the constrained DFT energies and the Kohn-Sham wave functions for the diabatic states in a careful way. Test calculationsmore » on the Zn{sub 2}{sup +} and the benzene-Cl atom systems show that the new prescription yields reasonable agreement with the standard generalized Mulliken-Hush method. We then proceed to produce the diabatic and adiabatic potential energy curves along the reaction pathway for intervalence ET in the tetrathiafulvalene-diquinone (Q-TTF-Q) anion. While the unconstrained DFT curve has no reaction barrier and gives H{sub ab}{approx_equal}17 kcal/mol, which qualitatively disagrees with experimental results, the H{sub ab} calculated from constrained DFT is about 3 kcal/mol and the generated ground state has a barrier height of 1.70 kcal/mol, successfully predicting (Q-TTF-Q){sup -} to be a class II mixed-valence compound.« less

A new multigroup method for cross-sections that vary rapidly in energy

DOE PAGES

Haut, Terry Scot; Ahrens, Cory D.; Jonko, Alexandra; ...

2016-11-04

Here, we present a numerical method for solving the time-independent thermal radiative transfer (TRT) equation or the neutron transport (NT) equation when the opacity (cross-section) varies rapidly in frequency (energy) on the microscale ε; ε corresponds to the characteristic spacing between absorption lines or resonances, and is much smaller than the macroscopic frequency (energy) variation of interest. The approach is based on a rigorous homogenization of the TRT/NT equation in the frequency (energy) variable. Discretization of the homogenized TRT/NT equation results in a multigroup-type system, and can therefore be solved by standard methods.

Building an Understanding of Heat Transfer Concepts in Undergraduate Chemical Engineering Courses

ERIC Educational Resources Information Center

Nottis, Katharyn E. K.; Prince, Michael J.; Vigeant, Margot A.

2010-01-01

Understanding the distinctions among heat, energy and temperature can be difficult for students at all levels of instruction, including those in engineering. Misconceptions about heat transfer have been found to persist, even after students successfully complete relevant coursework. New instructional methods are needed to address these…

C-PCM based calculation of energy profiles for proton transfer in phosphorus-containing acid- N, N-dimethylformamide complexes

NASA Astrophysics Data System (ADS)

Fedorova, I. V.; Khatuntseva, E. A.; Krest'yaninov, M. A.; Safonova, L. P.

2016-02-01

Proton transfer along the hydrogen bond in complexes of DMF with H3PO4, H3PO3, CH3H2PO3, and their dimers has been investigated by the B3LYP/6-31++G** method in combination with the C-PCM model. When the Oacid···ODMF distance ( R) in the scanning procedure is not fixed, the energy profile in all cases has a single well. When this distance is fixed, there can be a proton transfer in all of the complexes in the gas phase at R > 2.6 Å; if solvation is taken into account, proton transfer can take place at R > 2.4 Å ( R > 2.5 Å for DMF complexes with CH3H2PO3 and its dimer). The height of the energy barrier to proton transfer increases with increasing R. Proton transfer is energetically most favorable in the DMF-phosphoric acid complexes. The structural and energetic characteristics of the hydrogen-bonded complexes calculated on the basis of the solvation model are compared with the same parameters for the complexes in the gas phase.

Matrix resin effects in composite delamination - Mode I fracture aspects

NASA Technical Reports Server (NTRS)

Hunston, Donald L.; Moulton, Richard J.; Johnston, Norman J.; Bascom, Willard D.

1987-01-01

A number of thermoset, toughened thermoset, and thermoplastic resin matrix systems were characterized for Mode I critical strain energy release rates, and their composites were tested for interlaminar critical strain energy release rates using the double cantilever beam method. A clear correlation is found between the two sets of data. With brittle resins, the interlaminar critical strain energy release rates are somewhat larger than the neat resin values due to a full transfer of the neat resin toughness to the composite and toughening mechanisms associated with crack growth. With tougher matrices, the higher critical strain energy release rates are only partially transferred to the composites, presumably because the fibers restrict the crack-tip deformation zones.

VESUVIO-the double difference inverse geometry spectrometer at ISIS

NASA Astrophysics Data System (ADS)

Mayers, J.; Tomkinson, J.; Abdul-Redah, T.; Stirling, W. G.; Andreani, C.; Senesi, R.; Nardone, M.; Colognesi, D.; Degiorgi, E.

2004-07-01

The VESUVIO spectrometer at the ISIS pulsed neutron source performs inelastic neutron scattering at high-energy and wave vector transfers, employing gold and uranium resonant foils. A factor of two improvement in the instrumental resolution has been achieved by making use of the double filter difference method. Experimental results are presented for measurements on polycrystalline Pb, which indicate that accurate measurements of single-particle momentum distribution n(p) in quantum fluids are now possible at eV energy transfers.

Energy transfer and 2.0 μm emission in Tm{sup 3+}/Ho{sup 3+} co-doped α-NaYF{sub 4} single crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, Zhigang; Yang, Shuo; Xia, Haiping, E-mail: hpxcm@nbu.edu.cn

2016-04-15

Highlights: • Cubic NaYF{sub 4} single crystals co-doped with ∼1.90 mol% Tm{sup 3+} and various Ho{sup 3+} concentrations were grown by Bridgman method. • The maximum fluorescence lifetime was 23.23 ms for Tm{sup 3+} (1.90 mol%)/Ho{sup 3+} (3.89 mol%) co-doped α-NaYF{sub 4}. • The obtained energy transfer rate (W{sub ET}) and energy transfer efficiency (η) of Tm{sup 3+}:{sup 3}F{sub 4} are 1077 s{sup −1} and 95.0%, respectively. • The maximum emission cross section reached 1.06 × 10{sup −20} cm{sup 2}. - Abstract: Cubic NaYF{sub 4} single crystals co-doped with ∼1.90 mol% Tm{sup 3+} and various Ho{sup 3+} concentrations were grownmore » by Bridgman method. The energy transfer from Tm{sup 3+} to Ho{sup 3+} and the optimum fluorescence emission around 2.04 μm of Ho{sup 3+} ion were investigated based on the measured absorption spectra, emission spectra, emission cross section and decay curves under excitation of 800 nm LD. The emission intensity at 2.04 μm increased with the increase of Ho{sup 3+} concentration from 0.96 mol% to 3.89 mol% when the concentration of Tm{sup 3+} was held constantly at ∼1.90 mol%. Moreover, the maximum emission cross section reached 1.06 × 10{sup −20} cm{sup 2} and the maximum fluorescence lifetime was 23.23 ms for Tm{sup 3+}(1.90 mol%)/Ho{sup 3+}(3.89 mol%) co-doped one. According to the measured lifetime of Tm{sup 3+} single-doped and Tm{sup 3+}/Ho{sup 3+} co-doped samples, the maximum energy transfer efficiency of Tm{sup 3+}:{sup 3}F{sub 4} level was 95.0%. Analysis on the fluorescence dynamics indicated that electric dipole–dipole is dominant for the energy transfer from Tm{sup 3+} to Ho{sup 3+}.« less

Redistribution of carbonyl stretch mode energy in isolated and solvated N-methylacetamide: kinetic energy spectral density analyses.

PubMed

Jeon, Jonggu; Cho, Minhaeng

2011-12-07

The vibrational energy transfer from the excited carbonyl stretch mode in N-deuterated N-methylacetamide (NMA-d), both in isolation and in a heavy water cluster, is studied with nonequilibrium molecular dynamics (NEMD) simulations, employing a quantum mechanical/molecular mechanical (QM∕MM) force field at the semiempirical PM3 level. The nonequilibrium ensemble of vibrationally excited NMA-d is prepared by perturbing the positions and velocities of the carbonyl C and O atoms and its NEMD trajectories are obtained with a leap-frog algorithm properly modified for the initial perturbation. In addition to the time-domain analysis of the kinetic and potential energies, a novel method for the spectral analysis of the atomic kinetic energies is developed, in terms of the spectral density of kinetic energy, which provides the time-dependent changes of the frequency-resolved kinetic energies without the complications of normal mode analysis at every MD time step. Due to the QM description of the solute electronic structure, the couplings among the normal modes are captured more realistically than with classical force fields. The energy transfer in the isolated NMA-d is found to proceed first from the carbonyl bond to other modes with time scales of 3 ps or less, and then among the other modes over 3-21 ps. In the solvated NMA-d, most of the excess energy is first transferred to other intramolecular modes within 5 ps, which is subsequently dissipated to solvent with 7-19 ps time scales. The contribution of the direct energy transfer from the carbonyl bond to solvent was only 5% with ~7 ps time scale. Solvent reorganization that leads to destabilization of the electrostatic interactions is found to be crucial in the long time relaxation of the excess energy, while the water intramolecular modes do not contribute significantly. Detailed mode-specific energy transfer pathways are deduced for the isolated and solvated NMA-d and they show that the energy transfer in NMA-d is a highly cooperative process among the intramolecular modes and there is no single dominant pathway with more than 30% of transient contribution. © 2011 American Institute of Physics

Communication on SWIPT and EH Using Electromagnetic Behaviour for Power Allocation in Wireless Networks

NASA Astrophysics Data System (ADS)

Khan, Sohel Rana; Ajij, Sayyad

2017-12-01

This review paper focuses on the basic relations between wireless power transfer, wireless information transfer and combined phenomenon of simultaneous wireless information and power transfer. The authors reviewed and discussed electromagnetic fields behaviour (EMB) for enhancing the power allocation strategies (PAS) in energy harvesting (EH) wireless communication systems. Further, this paper presents relations between Friis transmission equation and Maxwell's equations to be used in propagation models for reduction in specific absorption rate (SAR). This paper provides a review of various methods and concepts reported in earlier works. This paper also reviews Poynting vector and power densities along with boundary conditions for antennas and human body. Finally, this paper explores the usage of electromagnetic behaviour for the possible enhancement in power saving methods for electromagnetic behaviour centered-wireless energy harvesting (EMBC-WEH). At the same time, possibilities of PAS for reduction in SAR are discussed.

Experimental and Computational Investigations of Phase Change Thermal Energy Storage Canisters

NASA Technical Reports Server (NTRS)

Ibrahim, Mounir; Kerslake, Thomas; Sokolov, Pavel; Tolbert, Carol

1996-01-01

Two sets of experimental data are examined in this paper, ground and space experiments, for cylindrical canisters with thermal energy storage applications. A 2-D computational model was developed for unsteady heat transfer (conduction and radiation) with phase-change. The radiation heat transfer employed a finite volume method. The following was found in this study: (1) Ground Experiments: the convection heat transfer is equally important to that of the radiation heat transfer; radiation heat transfer in the liquid is found to be more significant than that in the void; including the radiation heat transfer in the liquid resulted in lower temperatures (about 15 K) and increased the melting time (about 10 min.); generally, most of the heat flow takes place in the radial direction. (2) Space Experiments: radiation heat transfer in the void is found to be more significant than that in the liquid (exactly the opposite to the Ground Experiments); accordingly, the location and size of the void affects the performance considerably; including the radiation heat transfer in the void resulted in lower temperatures (about 40 K).

Review of Orbital Propellant Transfer Techniques and the Feasibility of a Thermal Bootstrap Propellant Transfer Concepts

NASA Technical Reports Server (NTRS)

Yoshikawa, H. H.; Madison, I. B.

1971-01-01

This study was performed in support of the NASA Task B-2 Study Plan for Space Basing. The nature of space-based operations implies that orbital transfer of propellant is a prime consideration. The intent of this report is (1) to report on the findings and recommendations of existing literature on space-based propellant transfer techniques, and (2) to determine possible alternatives to the recommended methods. The reviewed literature recommends, in general, the use of conventional liquid transfer techniques (i.e., pumping) in conjunction with an artificially induced gravitational field. An alternate concept that was studied, the Thermal Bootstrap Transfer Process, is based on the compression of a two-phase fluid with subsequent condensation to a liquid (vapor compression/condensation). This concept utilizes the intrinsic energy capacities of the tanks and propellant by exploiting temperature differentials and available energy differences. The results indicate the thermodynamic feasibility of the Thermal Bootstrap Transfer Process for a specific range of tank sizes, temperatures, fill-factors and receiver tank heat transfer coefficients.

Cluster-transfer reactions with radioactive beams: A spectroscopic tool for neutron-rich nuclei

DOE PAGES

Bottoni, S.; Leoni, S.; Fornal, B.; ...

2015-08-27

An exploratory experiment performed at REX-ISOLDE to investigate cluster-transfer reactions with radioactive beams in inverse kinematics is presented. The aim of the experiment was to test the potential of cluster-transfer reactions at the Coulomb barrier as a mechanism to explore the structure of exotic neutron-rich nuclei. The reactions 7Li( 98Rb,αxn) and 7Li( 98Rb,txn) were studied through particle-γ coincidence measurements, and the results are presented in terms of the observed excitation energies and spins. Moreover, the reaction mechanism is qualitatively discussed as a transfer of a clusterlike particle within a distorted-wave Born approximation framework. The results indicate that cluster-transfer reactions canmore » be described well as a direct process and that they can be an efficient method to investigate the structure of neutron-rich nuclei at medium-high excitation energies and spins.« less

Improving mass transfer to soften tissues by pulsed electric fields: fundamentals and applications.

PubMed

Puértolas, E; Luengo, E; Álvarez, I; Raso, J

2012-01-01

The mass transfer phenomenon occurs in many operations of the food industry with the purpose of obtaining a given substance of interest, removing water from foods, or introducing a given substance into the food matrix. Pretreatments that modify the permeability of the cell membranes, such as grinding, heating, or enzymatic treatment, enhance the mass transfer. However, these techniques may require a significant amount of energy and can cause losses of valuable food compounds. Pulsed electric field (PEF) technology is a nonthermal processing method that causes permeabilization of cell membranes using low energy requirements and minimizing quality deterioration of the food compounds. Many practical applications of PEF for enhancing mass transfer in the food industry have been investigated. The purpose of this chapter is to give an overview of the state of the art of application of PEF for improving mass transfer in the food industry.

Method And Apparatus For Converting Hydrocarbon Fuel Into Hydrogen Gas And Carbon Dioxide

DOEpatents

Clawson, Lawrence G.; Mitchell, William L.; Bentley, Jeffrey M.; Thijssen, Johannes H. J.

2000-09-26

A method is disclosed for synthesizing hydrogen gas from hydrocarbon fuel. A first mixture of steam and a first fuel is directed into a first tube 208 to subject the first mixture to a first steam reforming reaction in the presence of a first catalyst 214. A stream of oxygen-containing gas is pre-heated by transferring heat energy from product gases. A second mixture of the pre-heated oxygen-containing gas and a second fuel is directed into a second tube 218 disposed about the first tube 208 to subject the second mixture to a partial oxidation reaction and to provide heat energy for transfer to the first tube 208. A first reaction reformate from the first tube 208 and a second reaction reformate from the second tube 218 are directed into a third tube 224 disposed about the second tube 218 to subject the first and second reaction reformates to a second steam reforming reaction, wherein heat energy is transferred to the third tube 224 from the second tube 218.

Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems.

PubMed

Ramos, Pablo; Pavanello, Michele

2014-06-10

In the past two decades, many research groups worldwide have tried to understand and categorize simple regimes in the charge transfer of such biological systems as DNA. Theoretically speaking, the lack of exact theories for electron-nuclear dynamics on one side and poor quality of the parameters needed by model Hamiltonians and nonadiabatic dynamics alike (such as couplings and site energies) on the other are the two main difficulties for an appropriate description of the charge transfer phenomena. In this work, we present an application of a previously benchmarked and linear-scaling subsystem density functional theory (DFT) method for the calculation of couplings, site energies, and superexchange decay factors (β) of several biological donor-acceptor dyads, as well as double stranded DNA oligomers composed of up to five base pairs. The calculations are all-electron and provide a clear view of the role of the environment on superexchange couplings in DNA-they follow experimental trends and confirm previous semiempirical calculations. The subsystem DFT method is proven to be an excellent tool for long-range, bridge-mediated coupling and site energy calculations of embedded molecular systems.

Near field wireless power transfer using curved relay resonators for extended transfer distance

NASA Astrophysics Data System (ADS)

Zhu, D.; Clare, L.; Stark, B. H.; Beeby, S. P.

2015-12-01

This paper investigates the performance of a near field wireless power transfer system that uses curved relay resonator to extend transfer distance. Near field wireless power transfer operates based on the near-field electromagnetic coupling of coils. Such a system can transfer energy over a relatively short distance which is of the same order of dimensions of the coupled coils. The energy transfer distance can be increased using flat relay resonators. Recent developments in printing electronics and e-textiles have seen increasing demand of embedding electronics into fabrics. Near field wireless power transfer is one of the most promising methods to power electronics on fabrics. The concept can be applied to body-worn textiles by, for example, integrating a transmitter coil into upholstery, and a flexible receiver coil into garments. Flexible textile coils take on the shape of the supporting materials such as garments, and therefore curved resonator and receiver coils are investigated in this work. Experimental results showed that using curved relay resonator can effectively extend the wireless power transfer distance. However, as the curvature of the coil increases, the performance of the wireless power transfer, especially the maximum received power, deteriorates.

Photoluminescence of cerium fluoride and cerium-doped lanthanum fluoride nanoparticles and investigation of energy transfer to photosensitizer molecules.

PubMed

Cooper, Daniel R; Kudinov, Konstantin; Tyagi, Pooja; Hill, Colin K; Bradforth, Stephen E; Nadeau, Jay L

2014-06-28

CexLa1-xF3 nanoparticles have been proposed for use in nanoscintillator-photosensitizer systems, where excitation of nanoparticles by ionizing radiation would result in energy transfer to photosensitizer molecules, effectively combining the effects of radiotherapy and photodynamic therapy. Thus far, there have been few experimental investigations of such systems. This study reports novel synthesis methods for water-dispersible Ce0.1La0.9F3/LaF3 and CeF3/LaF3 core/shell nanoparticles and an investigation of energy transfer to photosensitizers. Unbound deuteroporphyrin IX 2,4-disulfonic acid was found to substantially quench the luminescence of large (>10 nm diameter) aminocaproic acid-stabilized nanoparticles at reasonable concentrations and loading amounts: up to 80% quenching at 6% w/w photosensitizer loading. Energy transfer was found to occur primarily through a cascade, with excitation of "regular" site Ce(3+) at 252 nm relayed to photosensitizer molecules at the nanoparticle surface through intermediate "perturbed" Ce(3+) sites. Smaller (<5 nm) citrate-stabilized nanoparticles were coated with the bisphosphonate alendronate, allowing covalent conjugation to chlorin e6 and resulting in static quenching of the nanoparticle luminescence: ∼50% at ∼0.44% w/w. These results provide insight into energy transfer mechanisms that may prove valuable for optimizing similar systems.

Synthesis and energy transfer studies of LaMgAl{sub 11}O{sub 19}:Cr{sup 3+}, Nd{sup 3+} phosphors

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Jicheng; Xia, Zhiguo; Liu, Quanlin, E-mail: qlliu@ustb.edu.cn

2016-02-15

Highlights: • Cr{sup 3+}/Nd{sup 3+} co-doped LaMgAl{sub 11}O{sub 19} phosphors were synthesized. • The energy transfer mechanism is ascribed to the dipole–quadrupole interaction. • The materials can convert the UV–vis light into near-infrared emission. - Abstract: Cr{sup 3+}/Nd{sup 3+} co-activated LaMgAl{sub 11}O{sub 19} phosphors have been synthesized by high temperature solid-state method. In the LaMgAl{sub 11}O{sub 19}:Cr{sup 3+}/Nd{sup 3+} system, Cr{sup 3+} can absorb the UV–vis photons (350–650 nm), and then energy transfer takes place between Cr{sup 3+} and Nd{sup 3+}, and finally the samples give near infrared emission originated from Nd{sup 3+}. Energy transfer from Cr{sup 3+} to Nd{supmore » 3+} is discussed via the variations of the lifetime values of Cr{sup 3+}, and the mechanism has been ascribed to the dipole–quadrupole interaction. The absorption of Cr{sup 3+} in the visible region and the following energy transfer from Cr{sup 3+} to Nd{sup 3+} indicated that the material can potentially serve as spectral convertors to improve the photovoltaic conversion efficiency of silicon-based solar cell.« less

Sensitivity Analysis of Flux Determination in Heart by H2 18O -provided Labeling Using a Dynamic Isotopologue Model of Energy Transfer Pathways

PubMed Central

Schryer, David W.; Peterson, Pearu; Illaste, Ardo; Vendelin, Marko

2012-01-01

To characterize intracellular energy transfer in the heart, two organ-level methods have frequently been employed: inversion and saturation transfer, and dynamic labeling. Creatine kinase (CK) fluxes obtained by following oxygen labeling have been considerably smaller than the fluxes determined by saturation transfer. It has been proposed that dynamic labeling determines net flux through CK shuttle, whereas saturation transfer measures total unidirectional flux. However, to our knowledge, no sensitivity analysis of flux determination by oxygen labeling has been performed, limiting our ability to compare flux distributions predicted by different methods. Here we analyze oxygen labeling in a physiological heart phosphotransfer network with active CK and adenylate kinase (AdK) shuttles and establish which fluxes determine the labeling state. A mathematical model consisting of a system of ordinary differential equations was composed describing enrichment in each phosphoryl group and inorganic phosphate. By varying flux distributions in the model and calculating the labeling, we analyzed labeling sensitivity to different fluxes in the heart. We observed that the labeling state is predominantly sensitive to total unidirectional CK and AdK fluxes and not to net fluxes. We conclude that measuring dynamic incorporation of into the high-energy phosphotransfer network in heart does not permit unambiguous determination of energetic fluxes with a higher magnitude than the ATP synthase rate when the bidirectionality of fluxes is taken into account. Our analysis suggests that the flux distributions obtained using dynamic labeling, after removing the net flux assumption, are comparable with those from inversion and saturation transfer. PMID:23236266

Charge-transfer contributions to the excitonic coupling matrix element in BODIPY-based energy transfer cassettes

NASA Astrophysics Data System (ADS)

Spiegel, J. Dominik; Lyskov, Igor; Kleinschmidt, Martin; Marian, Christel M.

2017-01-01

BODIPY-based dyads serve as model systems for the investigation of excitation energy transfer (EET). Through-space EET is brought about by direct and exchange interactions between the transition densities of donor and acceptor localized states. The presence of a molecular linker gives rise to additional charge transfer (CT) contributions. Here, we present a novel approach for the calculation of the excitonic coupling matrix element (ECME) including CT contributions which is based on supermolecular one-electron transition density matrices (STD). The validity of the approach is assessed for a model system of two π -stacked ethylene molecules at varying intermolecular separation. Wave functions and electronic excitation energies of five EET cassettes comprising anthracene as exciton donor and BODIPY as exciton acceptor are obtained by the redesigned combined density functional theory and multireference configuration interaction (DFT/MRCI-R) method. CT contributions to the ECME are shown to be important in the covalently linked EET cassettes.

Analysis of vibrational-translational energy transfer using the direct simulation Monte Carlo method

NASA Technical Reports Server (NTRS)

Boyd, Iain D.

1991-01-01

A new model is proposed for energy transfer between the vibrational and translational modes for use in the direct simulation Monte Carlo method (DSMC). The model modifies the Landau-Teller theory for a harmonic oscillator and the rate transition is related to an experimental correlation for the vibrational relaxation time. Assessment of the model is made with respect to three different computations: relaxation in a heat bath, a one-dimensional shock wave, and hypersonic flow over a two-dimensional wedge. These studies verify that the model achieves detailed balance, and excellent agreement with experimental data is obtained in the shock wave calculation. The wedge flow computation reveals that the usual phenomenological method for simulating vibrational nonequilibrium in the DSMC technique predicts much higher vibrational temperatures in the wake region.

High-level ab initio potential energy surface and dynamics of the F- + CH3I SN2 and proton-transfer reactions.

PubMed

Olasz, Balázs; Szabó, István; Czakó, Gábor

2017-04-01

Bimolecular nucleophilic substitution (S N 2) and proton transfer are fundamental processes in chemistry and F - + CH 3 I is an important prototype of these reactions. Here we develop the first full-dimensional ab initio analytical potential energy surface (PES) for the F - + CH 3 I system using a permutationally invariant fit of high-level composite energies obtained with the combination of the explicitly-correlated CCSD(T)-F12b method, the aug-cc-pVTZ basis, core electron correlation effects, and a relativistic effective core potential for iodine. The PES accurately describes the S N 2 channel producing I - + CH 3 F via Walden-inversion, front-side attack, and double-inversion pathways as well as the proton-transfer channel leading to HF + CH 2 I - . The relative energies of the stationary points on the PES agree well with the new explicitly-correlated all-electron CCSD(T)-F12b/QZ-quality benchmark values. Quasiclassical trajectory computations on the PES show that the proton transfer becomes significant at high collision energies and double-inversion as well as front-side attack trajectories can occur. The computed broad angular distributions and hot internal energy distributions indicate the dominance of indirect mechanisms at lower collision energies, which is confirmed by analyzing the integration time and leaving group velocity distributions. Comparison with available crossed-beam experiments shows usually good agreement.

Transport of phase space densities through tetrahedral meshes using discrete flow mapping

NASA Astrophysics Data System (ADS)

Bajars, Janis; Chappell, David J.; Søndergaard, Niels; Tanner, Gregor

2017-01-01

Discrete flow mapping was recently introduced as an efficient ray based method determining wave energy distributions in complex built up structures. Wave energy densities are transported along ray trajectories through polygonal mesh elements using a finite dimensional approximation of a ray transfer operator. In this way the method can be viewed as a smoothed ray tracing method defined over meshed surfaces. Many applications require the resolution of wave energy distributions in three-dimensional domains, such as in room acoustics, underwater acoustics and for electromagnetic cavity problems. In this work we extend discrete flow mapping to three-dimensional domains by propagating wave energy densities through tetrahedral meshes. The geometric simplicity of the tetrahedral mesh elements is utilised to efficiently compute the ray transfer operator using a mixture of analytic and spectrally accurate numerical integration. The important issue of how to choose a suitable basis approximation in phase space whilst maintaining a reasonable computational cost is addressed via low order local approximations on tetrahedral faces in the position coordinate and high order orthogonal polynomial expansions in momentum space.

Heat and Mass Transfer in an L Shaped Porous Medium

NASA Astrophysics Data System (ADS)

Salman Ahmed, N. J.; Azeem; Yunus Khan, T. M.

2017-08-01

This article is an extension to the heat transfer in L-shaped porous medium by including the mass diffusion. The heat and mass transfer in the porous domain is represented by three coupled partial differential equations representing the fluid movement, energy transport and mass transport. The equations are converted into algebraic form of equations by the application of finite element method that can be conveniently solved by matrix method. An iterative approach is adopted to solve the coupled equations by setting suitable convergence criterion. The results are discussed in terms of heat transfer characteristics influenced by physical parameters such as buoyancy ratio, Lewis number, Rayleigh number etc. It is found that these physical parameters have significant effect on heat and mass transfer behavior of L-shaped porous medium.

Ping-Pong Energy Transfer in a Boron Dipyrromethane Containing Pt(II)-Schiff Base Complex: Synthesis, Photophysical Studies, and Anti-Stokes Shift Increase in Triplet-Triplet Annihilation Upconversion.

PubMed

Razi, Syed S; Koo, Yun Hee; Kim, Woojae; Yang, Wenbo; Wang, Zhijia; Gobeze, Habtom; D'Souza, Francis; Zhao, Jianzhang; Kim, Dongho

2018-05-07

A boron dipyrromethane (BDP)-containing Pt(II)-Schiff base complex (Pt-BDP), showing ping-pong singlet-triplet energy transfer, was synthesized, and the detailed photophysical properties were investigated using various steady-state and time-resolved transient spectroscopies. Femtosecond/nanosecond transient absorption spectroscopies demonstrated that, upon selective excitation of the BDP unit in Pt-BDP at 490 nm, Förster resonance energy transfer from the BDP unit to the Pt(II) coordination center occurred (6.7 ps), accompanied by an ultrafast intersystem crossing at the Pt(II) coordination center (<1 ps) and triplet-triplet energy transfer back to the BDP moiety (148 ps). These processes generated a triplet state localized at BDP, and the lifetime was 103.2 μs, much longer than the triplet-state lifetime of Pt-Ph (3.5 μs), a complex without the BDP moiety. Finally, Pt-BDP was used as a triplet photosensitizer for triplet-triplet annihilation (TTA) upconversion through selective excitation of the BDP unit or the Pt(II) coordination center at lower excitation energy. An upconversion quantum yield of up to 10% was observed with selective excitation of the BDP moiety, and a large anti-Stokes shift of 0.65 eV was observed upon excitation of the lower-energy band of the Pt(II) coordination center. We propose that using triplet photosensitizers with the ping-pong energy-transfer process may become a useful method for increasing the anti-Stokes shift of TTA upconversion.

Baroclinic Instability and Energy Transfer underlying the Kuroshio eddy shedding process in Luzon Strait

NASA Astrophysics Data System (ADS)

Lu, J.

2016-02-01

The Kuroshio eddy shedding in Luzon Strait has been intensively studied, due to its important role in the energy budgets of the special gap-passing western boundary current and its potential influence to South China Sea. In this study, the eddy-mean flow interaction is first diagnosed with two classical "stationary" methods. Both show that, in a "time-averaged" sense, baroclinic instability and energy transfer provides the energy source for Kuroshio anticyclonic eddy shedding and the accompanied cyclonic eddy growth in Luzon Strait (this eddy pair will be called AC/C-Es for short). To take into account the "nonstationary and intermittent" nature, the temporal evolutions of energy transfer during a typical Kuroshio eddy shedding process are investigated using the localized multi-scale-window energy and vorticity analysis, or MS-EVA for short. Two stages are roughly distinguished according to the evolutionary nature of this process: the growing stage and the shedding stage. In the growing stage, the energy source straddles both the AC/C-Es, indicating mean flow supplies potential energy to both AC/C-Es for growth; the energy transfer hot spot persistently strengthens and expands horizontally as well as vertically from 200-300m to 100-400m depth range, culminating in a maximum of approximately 1.5×10-7 m2s-3. In the shedding stage, the energy source moves onto the accompanied cyclonic eddy, i.e., the mean flow now supplies energy mainly to the cyclonic eddy, making it strong enough to cut off the anticyclonic eddy from Kuroshio, leading to the Kuroshio eddy shedding.

The mechanism of ΔT variation in coupled heat transfer and phase transformation for elastocaloric materials and its application in materials characterization

NASA Astrophysics Data System (ADS)

Qian, Suxin; Yuan, Lifen; Yu, Jianlin; Yan, Gang

2017-11-01

Elastocaloric cooling serves as a promising environmental friendly candidate with substantial energy saving potential as the next generation cooling technology for air-conditioning, refrigeration, and electronic cooling applications. The temperature change (ΔT) of elastocaloric materials is a direct measure of their elastocaloric effect, which scales proportionally with the device cooling performance based on this phenomenon. Here, the underlying physics between the measured ΔT and the adiabatic temperature span ΔTad is revealed by theoretical investigation of the simplified energy equation describing the coupled simultaneous heat transfer and phase transformation processes. The revealed relation of ΔT depends on a simple and symmetric non-linear function, which requires the introduction of an important dimensionless number Φ, defined as the ratio between convective heat transfer energy and variation of internal energy of the material. The theory was supported by more than 100 data points from the open literature for four different material compositions. Based on the theory, a data sampling and reduction technique was proposed to assist future material characterization studies. Instead of approaching ΔTad by applying an ultrafast strain rate in the old way, the proposed prediction of ΔTad is based on the non-linear least squares fitting method with the measured ΔT dataset at different strain rates within the moderate range. Numerical case studies indicated that the uncertainty associated with the proposed method is within ±1 K if the sampled data satisfied two conditions. In addition, the heat transfer coefficient can be estimated as a by-product of the least squares fitting method proposed in this study.

Stochastic Modelling of Wireless Energy Transfer

NASA Technical Reports Server (NTRS)

Veilleux, Shaun; Almaghasilah, Ahmed; Abedi, Ali; Wilkerson, DeLisa

2017-01-01

This study investigates the efficiency of a new method of powering remote sensors by the means of wireless energy transfer. The increased use of sensors for data collection comes with the inherent cost of supplying power from sources such as power cables or batteries. Wireless energy transfer technology eliminates the need for power cables or periodic battery replacement. The time and cost of setting up or expanding a sensor network will be reduced while allowing sensors to be placed in areas where running power cables or battery replacement is not feasible. This paper models wireless channels for power and data separately. Smart scheduling for the data channel is proposed to avoid transmitting data on a noisy channel where the probability of data loss is high to improve power efficiency. Analytical models have been developed and verified using simulations.

Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise.

PubMed

Liu, Chaoren; Beratan, David N; Zhang, Peng

2016-04-21

System-environment interactions are essential in determining charge-transfer (CT) rates and mechanisms. We developed a computationally accessible method, suitable to simulate CT in flexible molecules (i.e., DNA) with hundreds of sites, where the system-environment interactions are explicitly treated with numerical noise modeling of time-dependent site energies and couplings. The properties of the noise are tunable, providing us a flexible tool to investigate the detailed effects of correlated thermal fluctuations on CT mechanisms. The noise is parametrizable by molecular simulation and quantum calculation results of specific molecular systems, giving us better molecular resolution in simulating the system-environment interactions than sampling fluctuations from generic spectral density functions. The spatially correlated thermal fluctuations among different sites are naturally built-in in our method but are not readily incorporated using approximate spectral densities. Our method has quantitative accuracy in systems with small redox potential differences (

Radiative heat transfer in strongly forward scattering media using the discrete ordinates method

NASA Astrophysics Data System (ADS)

Granate, Pedro; Coelho, Pedro J.; Roger, Maxime

2016-03-01

The discrete ordinates method (DOM) is widely used to solve the radiative transfer equation, often yielding satisfactory results. However, in the presence of strongly forward scattering media, this method does not generally conserve the scattering energy and the phase function asymmetry factor. Because of this, the normalization of the phase function has been proposed to guarantee that the scattering energy and the asymmetry factor are conserved. Various authors have used different normalization techniques. Three of these are compared in the present work, along with two other methods, one based on the finite volume method (FVM) and another one based on the spherical harmonics discrete ordinates method (SHDOM). In addition, the approximation of the Henyey-Greenstein phase function by a different one is investigated as an alternative to the phase function normalization. The approximate phase function is given by the sum of a Dirac delta function, which accounts for the forward scattering peak, and a smoother scaled phase function. In this study, these techniques are applied to three scalar radiative transfer test cases, namely a three-dimensional cubic domain with a purely scattering medium, an axisymmetric cylindrical enclosure containing an emitting-absorbing-scattering medium, and a three-dimensional transient problem with collimated irradiation. The present results show that accurate predictions are achieved for strongly forward scattering media when the phase function is normalized in such a way that both the scattered energy and the phase function asymmetry factor are conserved. The normalization of the phase function may be avoided using the FVM or the SHDOM to evaluate the in-scattering term of the radiative transfer equation. Both methods yield results whose accuracy is similar to that obtained using the DOM along with normalization of the phase function. Very satisfactory predictions were also achieved using the delta-M phase function, while the delta-Eddington phase function and the transport approximation may perform poorly.

NiO: correlated band structure of a charge-transfer insulator.

PubMed

Kunes, J; Anisimov, V I; Skornyakov, S L; Lukoyanov, A V; Vollhardt, D

2007-10-12

The band structure of the prototypical charge-transfer insulator NiO is computed by using a combination of an ab initio band structure method and the dynamical mean-field theory with a quantum Monte-Carlo impurity solver. Employing a Hamiltonian which includes both Ni d and O p orbitals we find excellent agreement with the energy bands determined from angle-resolved photoemission spectroscopy. This brings an important progress in a long-standing problem of solid-state theory. Most notably we obtain the low-energy Zhang-Rice bands with strongly k-dependent orbital character discussed previously in the context of low-energy model theories.

Incorporating the Delphi Technique to investigate renewable energy technology transfer in Saudi Arabia

NASA Astrophysics Data System (ADS)

Al-Otaibi, Nasir K.

Saudi Arabia is a major oil-producing nation facing a rapidly-growing population, high unemployment, climate change, and the depletion of its natural resources, potentially including its oil supply. Technology transfer is regarded as a means to diversify countries' economies beyond their natural resources. This dissertation examined the opportunities and barriers to utilizing technology transfer successfully to build renewable energy resources in Saudi Arabia to diversify the economy beyond oil production. Examples of other developing countries that have successfully used technology transfer to transform their economies are explored, including Japan, Malayasia, and the United Arab Emirates. Brazil is presented as a detailed case study to illustrate its transition to an economy based to a much greater degree than before on renewable energy. Following a pilot study, the Delphi Method was used in this research to gather the opinions of a panel of technology transfer experts consisting of 10 heterogeneous members of different institutions in the Kingdom of Saudi Arabia, including aviation, telecommunication, oil industry, education, health systems, and military and governmental organizations. In three rounds of questioning, the experts identified Education, Dependence on Oil, and Manpower as the 3 most significant factors influencing the potential for success of renewable energy technology transfer for Saudi Arabia. Political factors were also rated toward the "Very Important" end of a Likert scale and were discussed as they impact Education, Oil Dependence, and Manpower. The experts' opinions are presented and interpreted. They form the basis for recommended future research and discussion of how in light of its political system and its dependence on oil, Saudi Arabia can realistically move forward on renewable energy technology transfer and secure its economic future.

All-Atom Multiscale Molecular Dynamics Theory and Simulation of Self-Assembly, Energy Transfer and Structural Transition in Nanosystems

NASA Astrophysics Data System (ADS)

Espinosa Duran, John Michael

The study of nanosystems and their emergent properties requires the development of multiscale computational models, theories and methods that preserve atomic and femtosecond resolution, to reveal details that cannot be resolved experimentally today. Considering this, three long time scale phenomena were studied using molecular dynamics and multiscale methods: self-assembly of organic molecules on graphite, energy transfer in nanosystems, and structural transition in vault nanoparticles. Molecular dynamics simulations of the self-assembly of alkoxybenzonitriles with different tail lengths on graphite were performed to learn about intermolecular interactions and phases exhibited by self-organized materials. This is important for the design of ordered self-assembled organic photovoltaic materials with greater efficiency than the disordered blends. Simulations revealed surface dynamical behaviors that cannot be resolved experimentally today due to the lack of spatiotemporal resolution. Atom-resolved structures predicted by simulations agreed with scanning tunneling microscopy images and unit cell measurements. Then, a multiscale theory based on the energy density as a field variable is developed to study energy transfer in nanoscale systems. For applications like photothermal microscopy or cancer phototherapy is required to understand how the energy is transferred to/from nanosystems. This multiscale theory could be applied in this context and here is tested for cubic nanoparticles immersed in water for energy being transferred to/from the nanoparticle. The theory predicts the energy transfer dynamics and reveals phenomena that cannot be described by current phenomenological theories. Finally, temperature-triggered structural transitions were revealed for vault nanoparticles using molecular dynamics and multiscale simulations. Vault is a football-shaped supramolecular assembly very distinct from the commonly observed icosahedral viruses. It has very promising applications in drug delivery and has been extensively studied experimentally. Sub-microsecond multiscale simulations at 310 K on the vault revealed the opening and closing of fractures near the shoulder while preserving the overall structure. This fracture mechanism could explain the uptake and release of small drugs while maintaining the overall structure. Higher temperature simulations show the generation of large fractures near the waist, which enables interaction of the external medium with the inner vault residues. Simulation results agreed with microscopy and spectroscopy measurements, and revealed new structures and mechanisms.

Modeling the archetype cysteine protease reaction using dispersion corrected density functional methods in ONIOM-type hybrid QM/MM calculations; the proteolytic reaction of papain.

PubMed

Fekete, Attila; Komáromi, István

2016-12-07

A proteolytic reaction of papain with a simple peptide model substrate N-methylacetamide has been studied. Our aim was twofold: (i) we proposed a plausible reaction mechanism with the aid of potential energy surface scans and second geometrical derivatives calculated at the stationary points, and (ii) we investigated the applicability of the dispersion corrected density functional methods in comparison with the popular hybrid generalized gradient approximations (GGA) method (B3LYP) without such a correction in the QM/MM calculations for this particular problem. In the resting state of papain the ion pair and neutral forms of the Cys-His catalytic dyad have approximately the same energy and they are separated by only a small barrier. Zero point vibrational energy correction shifted this equilibrium slightly to the neutral form. On the other hand, the electrostatic solvation free energy corrections, calculated using the Poisson-Boltzmann method for the structures sampled from molecular dynamics simulation trajectories, resulted in a more stable ion-pair form. All methods we applied predicted at least a two elementary step acylation process via a zwitterionic tetrahedral intermediate. Using dispersion corrected DFT methods the thioester S-C bond formation and the proton transfer from histidine occur in the same elementary step, although not synchronously. The proton transfer lags behind (or at least does not precede) the S-C bond formation. The predicted transition state corresponds mainly to the S-C bond formation while the proton is still on the histidine Nδ atom. In contrast, the B3LYP method using larger basis sets predicts a transition state in which the S-C bond is almost fully formed and the transition state can be mainly featured by the Nδ(histidine) to N(amid) proton transfer. Considerably lower activation energy was predicted (especially by the B3LYP method) for the next amide bond breaking elementary step of acyl-enzyme formation. Deacylation appeared to be a single elementary step process in all the methods we applied.

Effects of the heat transfer fluid velocity on the storage characteristics of a cylindrical latent heat energy storage system: a numerical study

NASA Astrophysics Data System (ADS)

Ogoh, Wilson; Groulx, Dominic

2012-03-01

A numerical study of the effects of the thermal fluid velocity on the storage characteristics of a cylindrical latent heat energy storage system (LHESS) was conducted. Due to the low thermal conductivity of phase change materials (PCMs) used in LHESS, fins were added to the system to increase the rate of heat transfer and charging. Finite elements were used to implement the developed numerical method needed to study and solve for the phase change heat transfer (melting of PCM) encountered in a LHESS during charging. The effective heat capacity method was applied in order to account for the large amount of latent energy stored during melting of the PCM and the moving interface between the solid and liquid phases. The effects of the heat transfer fluid (HTF) velocity on the melting rate of the PCM were studied for configurations having between 0 and 18 fins. Results show that the overall heat transfer rate to the PCM increases with an increase in the HTF velocity. However, the effect of the HTF velocity was observed to be small in configurations having very few fins, owing to the large residual thermal resistance offered by the PCM. However, the effect of the HTF velocity becomes more pronounced with addition of fins; since the thermal resistance on the PCM side of the LHESS is significantly reduce by the large number of fins in the system.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

NASA Astrophysics Data System (ADS)

Wang, Yimin; Braams, Bastiaan J.; Bowman, Joel M.; Carter, Stuart; Tew, David P.

2008-06-01

Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcal/mol, in excellent agreement with the reported ab initio value. Model one-dimensional and ``exact'' full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased ``fixed-node'' diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm-1 in Cartesian coordinates and 22.6 cm-1 in normal coordinates, with an uncertainty of 2-3 cm-1. This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm-1. The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm-1. These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm-1, and agree well with the experimental values of 21.6 and 2.9 cm-1 for the H and D transfer, respectively.

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface.

PubMed

Wang, Yimin; Braams, Bastiaan J; Bowman, Joel M; Carter, Stuart; Tew, David P

2008-06-14

Quantum calculations of the ground vibrational state tunneling splitting of H-atom and D-atom transfer in malonaldehyde are performed on a full-dimensional ab initio potential energy surface (PES). The PES is a fit to 11 147 near basis-set-limit frozen-core CCSD(T) electronic energies. This surface properly describes the invariance of the potential with respect to all permutations of identical atoms. The saddle-point barrier for the H-atom transfer on the PES is 4.1 kcalmol, in excellent agreement with the reported ab initio value. Model one-dimensional and "exact" full-dimensional calculations of the splitting for H- and D-atom transfer are done using this PES. The tunneling splittings in full dimensionality are calculated using the unbiased "fixed-node" diffusion Monte Carlo (DMC) method in Cartesian and saddle-point normal coordinates. The ground-state tunneling splitting is found to be 21.6 cm(-1) in Cartesian coordinates and 22.6 cm(-1) in normal coordinates, with an uncertainty of 2-3 cm(-1). This splitting is also calculated based on a model which makes use of the exact single-well zero-point energy (ZPE) obtained with the MULTIMODE code and DMC ZPE and this calculation gives a tunneling splitting of 21-22 cm(-1). The corresponding computed splittings for the D-atom transfer are 3.0, 3.1, and 2-3 cm(-1). These calculated tunneling splittings agree with each other to within less than the standard uncertainties obtained with the DMC method used, which are between 2 and 3 cm(-1), and agree well with the experimental values of 21.6 and 2.9 cm(-1) for the H and D transfer, respectively.

Structure and Electronic Spectra of Purine-Methyl Viologen Charge Transfer Complexes

PubMed Central

Jalilov, Almaz S.; Patwardhan, Sameer; Singh, Arunoday; Simeon, Tomekia; Sarjeant, Amy A.; Schatz, George C.; Lewis, Frederick D.

2014-01-01

The structure and properties of the electron donor-acceptor complexes formed between methyl viologen (MV) and purine nucleosides and nucleotides in water and the solid state have been investigated using a combination of experimental and theoretical methods. Solution studies were performed using UV-vis and 1H NMR spectroscopy. Theoretical calculations were performed within the framework of density functional theory (DFT). Energy decomposition analysis indicates that dispersion and induction (charge-transfer) interactions dominate the total binding energy, whereas electrostatic interactions are largely repulsive. The appearance of charge transfer bands in the absorption spectra of the complexes are well described by time-dependent (TD) DFT and are further explained in terms of the redox properties of purine monomers and solvation effects. Crystal structures are reported for complexes of methyl viologen with the purines 2′-deoxyguanosine 3′-monophosphate GMP (DAD′DAD′ type) and 7-deazaguanosine zG (DAD′ADAD′ type). Comparison of the structures determined in the solid state and by theoretical methods in solution provides valuable insights into the nature of charge-transfer interactions involving purine bases as electron donors. PMID:24294996

Spatio-temporal hierarchy in the dynamics of a minimalist protein model

NASA Astrophysics Data System (ADS)

Matsunaga, Yasuhiro; Baba, Akinori; Li, Chun-Biu; Straub, John E.; Toda, Mikito; Komatsuzaki, Tamiki; Berry, R. Stephen

2013-12-01

A method for time series analysis of molecular dynamics simulation of a protein is presented. In this approach, wavelet analysis and principal component analysis are combined to decompose the spatio-temporal protein dynamics into contributions from a hierarchy of different time and space scales. Unlike the conventional Fourier-based approaches, the time-localized wavelet basis captures the vibrational energy transfers among the collective motions of proteins. As an illustrative vehicle, we have applied our method to a coarse-grained minimalist protein model. During the folding and unfolding transitions of the protein, vibrational energy transfers between the fast and slow time scales were observed among the large-amplitude collective coordinates while the other small-amplitude motions are regarded as thermal noise. Analysis employing a Gaussian-based measure revealed that the time scales of the energy redistribution in the subspace spanned by such large-amplitude collective coordinates are slow compared to the other small-amplitude coordinates. Future prospects of the method are discussed in detail.

Design and Control of Hydronic Radiant Cooling Systems

NASA Astrophysics Data System (ADS)

Feng, Jingjuan

Improving energy efficiency in the Heating Ventilation and Air conditioning (HVAC) systems in buildings is critical to achieve the energy reduction in the building sector, which consumes 41% of all primary energy produced in the United States, and was responsible for nearly half of U.S. CO2 emissions. Based on a report by the New Building Institute (NBI), when HVAC systems are used, about half of the zero net energy (ZNE) buildings report using a radiant cooling/heating system, often in conjunction with ground source heat pumps. Radiant systems differ from air systems in the main heat transfer mechanism used to remove heat from a space, and in their control characteristics when responding to changes in control signals and room thermal conditions. This dissertation investigates three related design and control topics: cooling load calculations, cooling capacity estimation, and control for the heavyweight radiant systems. These three issues are fundamental to the development of accurate design/modeling tools, relevant performance testing methods, and ultimately the realization of the potential energy benefits of radiant systems. Cooling load calculations are a crucial step in designing any HVAC system. In the current standards, cooling load is defined and calculated independent of HVAC system type. In this dissertation, I present research evidence that sensible zone cooling loads for radiant systems are different from cooling loads for traditional air systems. Energy simulations, in EnergyPlus, and laboratory experiments were conducted to investigate the heat transfer dynamics in spaces conditioned by radiant and air systems. The results show that the magnitude of the cooling load difference between the two systems ranges from 7-85%, and radiant systems remove heat faster than air systems. For the experimental tested conditions, 75-82% of total heat gain was removed by radiant system during the period when the heater (simulating the heat gain) was on, while for air system, 61-63% were removed. From a heat transfer perspective, the differences are mainly because the chilled surfaces directly remove part of the radiant heat gains from a zone, thereby bypassing the time-delay effect caused by the interaction of radiant heat gain with non-active thermal mass in air systems. The major conclusions based on these findings are: 1) there are important limitations in the definition of cooling load for a mixing air system described in Chapter 18 of ASHRAE Handbook of Fundamentals when applied to radiant systems; 2) due to the obvious mismatch between how radiant heat transfer is handled in traditional cooling load calculation methods compared to its central role in radiant cooling systems, this dissertation provides improvements for the current cooling load calculation method based on the Heat Balance procedure. The Radiant Time Series method is not appropriate for radiant system applications. The findings also directly apply to the selection of space heat transfer modeling algorithms that are part of all energy modeling software. Cooling capacity estimation is another critical step in a design project. The above mentioned findings and a review of the existing methods indicates that current radiant system cooling capacity estimation methods fail to take into account incident shortwave radiation generated by solar and lighting in the calculation process. This causes a significant underestimation (up to 150% for some instances) of floor cooling capacity when solar load is dominant. Building performance simulations were conducted to verify this hypothesis and quantify the impacts of solar for different design scenarios. A new simplified method was proposed to improve the predictability of the method described in ISO 11855 when solar radiation is present. The dissertation also compares the energy and comfort benefits of the model-based predictive control (MPC) method with a fine-tuned heuristic control method when applied to a heavyweight embedded surface system. A first order dynamic model of a radiant slab system was developed for implementation in model predictive controllers. A calibrated EnergyPlus model of a typical office building in California was used as a testbed for the comparison. The results indicated that MPC is able to reduce the cooling tower energy consumption by 55% and pumping power consumption by 26%, while maintaining equivalent or even better thermal comfort conditions. In summary, the dissertation work has: (1) provided clear evidence that the fundamental heat transfer mechanisms differ between radiant and air systems. These findings have important implications for the development of accurate and reliable design and energy simulation tools; (2) developed practical design methods and guidance to aid practicing engineers who are designing radiant systems; and (3) outlined future research and design tools need to advance the state-of-knowledge and design and operating guidelines for radiant systems.

Energy transfer of highly vibrationally excited phenanthrene and diphenylacetylene.

PubMed

Hsu, Hsu Chen; Tsai, Ming-Tsang; Dyakov, Yuri; Ni, Chi-Kung

2011-05-14

The energy transfer between Kr atoms and highly vibrationally excited, rotationally cold phenanthrene and diphenylacetylene in the triplet state was investigated using crossed-beam/time-of-flight mass spectrometer/time-sliced velocity map ion imaging techniques. Compared to the energy transfer between naphthalene and Kr, energy transfer between phenanthrene and Kr shows a larger cross-section for vibrational to translational (V → T) energy transfer, a smaller cross-section for translational to vibrational and rotational (T → VR) energy transfer, and more energy transferred from vibration to translation. These differences are further enlarged in the comparison between naphthalene and diphenylacetylene. In addition, less complex formation and significant increases in the large V → T energy transfer probabilities, termed supercollisions in diphenylacetylene and Kr collisions were observed. The differences in the energy transfer between these highly vibrationally excited molecules are attributed to the low-frequency vibrational modes, especially those vibrations with rotation-like wide-angle motions.

Deep influence of passive low energy consumption multi-storey residential building in cold region

NASA Astrophysics Data System (ADS)

Shuai, Zhang; Lihua, Zhao; Rong, Jin; Dong, Junyan

2018-02-01

The example of passive architecture demonstration building in Jilin Province, China, based on the practical experience of this project, the control index of passive and low energy consumption residential buildings in cold and passive buildings is referenced by reference to the German construction standard and the Chinese residence construction document, “passive ultra-low energy consumption green Building Technology Guide (Trial)”. The requirement of passive low energy residential buildings on the ground heat transfer coefficient limits is determined, and the performance requirements of passive residential buildings are discussed. This paper analyzes the requirement of the passive low energy residential building on the ground heat transfer coefficient limit, and probes into the influence factors of the ground thermal insulation of the passive low energy consumption residential building. The construction method of passive low energy consumption residential building is proposed.

Construction of a coarse-grain quasi-classical trajectory method. II. Comparison against the direct molecular simulation method

NASA Astrophysics Data System (ADS)

Macdonald, R. L.; Grover, M. S.; Schwartzentruber, T. E.; Panesi, M.

2018-02-01

This work presents the analysis of non-equilibrium energy transfer and dissociation of nitrogen molecules (N2(g+1Σ) ) using two different approaches: the direct molecular simulation (DMS) method and the coarse-grain quasi-classical trajectory (CG-QCT) method. The two methods are used to study thermochemical relaxation in a zero-dimensional isochoric and isothermal reactor in which the nitrogen molecules are heated to several thousand degrees Kelvin, forcing the system into strong non-equilibrium. The analysis considers thermochemical relaxation for temperatures ranging from 10 000 to 25 000 K. Both methods make use of the same potential energy surface for the N2(g+1Σ ) -N2(g+1Σ ) system taken from the NASA Ames quantum chemistry database. Within the CG-QCT method, the rovibrational energy levels of the electronic ground state of the nitrogen molecule are lumped into a reduced number of bins. Two different grouping strategies are used: the more conventional vibrational-based grouping, widely used in the literature, and energy-based grouping. The analysis of both the internal state populations and concentration profiles show excellent agreement between the energy-based grouping and the DMS solutions. During the energy transfer process, discrepancies arise between the energy-based grouping and DMS solution due to the increased importance of mode separation for low energy states. By contrast, the vibrational grouping, traditionally considered state-of-the-art, captures well the behavior of the energy relaxation but fails to consistently predict the dissociation process. The deficiency of the vibrational grouping model is due to the assumption of strict mode separation and equilibrium of rotational energy states. These assumptions result in errors predicting the energy contribution to dissociation from the rotational and vibrational modes, with rotational energy actually contributing 30%-40% of the energy required to dissociate a molecule. This work confirms the findings discussed in Paper I [R. L. Macdonald et al., J. Chem. Phys. 148, 054309 (2018)], which underlines the importance of rotational energy to the dissociation process, and demonstrates that an accurate non-equilibrium chemistry model must accurately predict the deviation of rovibrational distribution from equilibrium.

Construction of a coarse-grain quasi-classical trajectory method. II. Comparison against the direct molecular simulation method.

PubMed

Macdonald, R L; Grover, M S; Schwartzentruber, T E; Panesi, M

2018-02-07

This work presents the analysis of non-equilibrium energy transfer and dissociation of nitrogen molecules (N 2 (Σg+1)) using two different approaches: the direct molecular simulation (DMS) method and the coarse-grain quasi-classical trajectory (CG-QCT) method. The two methods are used to study thermochemical relaxation in a zero-dimensional isochoric and isothermal reactor in which the nitrogen molecules are heated to several thousand degrees Kelvin, forcing the system into strong non-equilibrium. The analysis considers thermochemical relaxation for temperatures ranging from 10 000 to 25 000 K. Both methods make use of the same potential energy surface for the N 2 (Σg+1)-N 2 (Σg+1) system taken from the NASA Ames quantum chemistry database. Within the CG-QCT method, the rovibrational energy levels of the electronic ground state of the nitrogen molecule are lumped into a reduced number of bins. Two different grouping strategies are used: the more conventional vibrational-based grouping, widely used in the literature, and energy-based grouping. The analysis of both the internal state populations and concentration profiles show excellent agreement between the energy-based grouping and the DMS solutions. During the energy transfer process, discrepancies arise between the energy-based grouping and DMS solution due to the increased importance of mode separation for low energy states. By contrast, the vibrational grouping, traditionally considered state-of-the-art, captures well the behavior of the energy relaxation but fails to consistently predict the dissociation process. The deficiency of the vibrational grouping model is due to the assumption of strict mode separation and equilibrium of rotational energy states. These assumptions result in errors predicting the energy contribution to dissociation from the rotational and vibrational modes, with rotational energy actually contributing 30%-40% of the energy required to dissociate a molecule. This work confirms the findings discussed in Paper I [R. L. Macdonald et al., J. Chem. Phys. 148, 054309 (2018)], which underlines the importance of rotational energy to the dissociation process, and demonstrates that an accurate non-equilibrium chemistry model must accurately predict the deviation of rovibrational distribution from equilibrium.

PLASMA ENERGIZATION

DOEpatents

Furth, H.P.; Chambers, E.S.

1962-03-01

BS>A method is given for ion cyclotron resonance heatthg of a magnetically confined plasma by an applied radio-frequency field. In accordance with the invention, the radiofrequency energy is transferred to the plasma without the usual attendent self-shielding effect of plasma polarlzatlon, whereby the energy transfer is accomplished with superior efficiency. More explicitly, the invention includes means for applying a radio-frequency electric field radially to an end of a plasma column confined in a magnetic mirror field configuration. The radio-frequency field propagates hydromagnetic waves axially through the column with the waves diminishing in an intermediate region of the column at ion cyclotron resonance with the fleld frequency. In such region the wave energy is converted by viscous damping to rotational energy of the plasma ions. (AEC)

The Role of Electronic Excitations on Chemical Reaction Dynamics at Metal, Semiconductor and Nanoparticle Surfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tully, John C.

Chemical reactions are often facilitated and steered when carried out on solid surfaces, essential for applications such as heterogeneous catalysis, solar energy conversion, corrosion, materials processing, and many others. A critical factor that can determine the rates and pathways of chemical reactions at surfaces is the efficiency and specificity of energy transfer; how fast does energy move around and where does it go? For reactions on insulator surfaces energy transfer generally moves in and out of vibrations of the adsorbed molecule and the underlying substrate. By contrast, on metal surfaces, metallic nanoparticles and semiconductors, another pathway for energy flow opensmore » up, excitation and de-excitation of electrons. This so-called “nonadiabatic” mechanism often dominates the transfer of energy and can directly impact the course of a chemical reaction. Conventional computational methods such as molecular dynamics simulation do not account for this nonadiabatic behavior. The current DOE-BES funded project has focused on developing the underlying theoretical foundation and the computational methodology for the prediction of nonadiabatic chemical reaction dynamics at surfaces. The research has successfully opened up new methodology and new applications for molecular simulation. In particular, over the last three years, the “Electronic Friction” theory, pioneered by the PI, has now been developed into a stable and accurate computational method that is sufficiently practical to allow first principles “on-the-fly” simulation of chemical reaction dynamics at metal surfaces.« less

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

NASA Astrophysics Data System (ADS)

Egidi, Franco; Segado, Mireia; Koch, Henrik; Cappelli, Chiara; Barone, Vincenzo

2014-12-01

In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π*, π-π*, and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.

A benchmark study of electronic excitation energies, transition moments, and excited-state energy gradients on the nicotine molecule

DOE Office of Scientific and Technical Information (OSTI.GOV)

Egidi, Franco, E-mail: franco.egidi@sns.it; Segado, Mireia; Barone, Vincenzo, E-mail: vincenzo.barone@sns.it

In this work, we report a comparative study of computed excitation energies, oscillator strengths, and excited-state energy gradients of (S)-nicotine, chosen as a test case, using multireference methods, coupled cluster singles and doubles, and methods based on time-dependent density functional theory. This system was chosen because its apparent simplicity hides a complex electronic structure, as several different types of valence excitations are possible, including n-π{sup *}, π-π{sup *}, and charge-transfer states, and in order to simulate its spectrum it is necessary to describe all of them consistently well by the chosen method.

A review of research and development on the microwave-plasma electrothermal rocket

NASA Technical Reports Server (NTRS)

Hawley, Martin C.; Asmussen, Jes; Filpus, John W.; Frasch, Lydell L.; Whitehair, Stanley; Morin, T. J.; Chapman, R.

1987-01-01

The microwave-plasma electrothermal rocket (MWPETR) shows promise for spacecraft propulsion and maneuvering, without some of the drawbacks of competitive electric propulsion systems. In the MWPETR, the electric power is first converted to microwave-frequency radiation. In a specially-designed microwave cavity system, the electromagnetic energy of the radiation is transferred to the electrons in a plasma sustained in the working fluid. The resulting high-energy electrons transfer their energy to the atoms and molecules of the working fluid by collisions. The working fluid, thus heated, expands through a nozzle to generate thrust. In the MWPETR, no electrodes are in contact with the working fluid, the energy is transferred into the working fluid by nonthermal mechanisms, and the main requirement for the materials of construction is that the walls of the plasma chamber be insulating and transparent to microwave radiation at operating conditions. In this survey of work on the MWPETR, several experimental configurations are described and compared. Diagnostic methods used in the study are described and compared, including titration, spectroscopy, calorimetry, electric field measurements, gas-dynamic methods, and thrust measurements. Measured and estimated performance efficiencies are reported. Results of computer modeling of the plasma and of the gas flowing from the plasma are summarized.

Reliable aerial thermography for energy conservation

NASA Technical Reports Server (NTRS)

Jack, J. R.; Bowman, R. L.

1981-01-01

A method for energy conservation, the aerial thermography survey, is discussed. It locates sources of energy losses and wasteful energy management practices. An operational map is presented for clear sky conditions. The map outlines the key environmental conditions conductive to obtaining reliable aerial thermography. The map is developed from defined visual and heat loss discrimination criteria which are quantized based on flat roof heat transfer calculations.

Charge transfer and ionization in collisions of Si3+ with H from low to high energy

NASA Astrophysics Data System (ADS)

Wang, J. G.; He, B.; Ning, Y.; Liu, C. L.; Yan, J.; Stancil, P. C.; Schultz, D. R.

2006-11-01

Charge transfer processes due to collisions of ground state Si3+(3sS1) ions with atomic hydrogen are investigated using the quantum-mechanical molecular-orbital close-coupling (MOCC) and classical-trajectory Monte Carlo (CTMC) methods. The MOCC calculations utilize ab initio adiabatic potentials and nonadiabatic radial coupling matrix elements obtained from Herrero [J. Phys. B 29, 5583 (1996)] which were calculated with a full configuration-interaction method. Total and state-selective single-electron capture cross sections are obtained for collision energies from 0.01eV/u to 1MeV/u . Total and state-selective rate coefficients are also presented for temperatures from 2×103K to 107K . Comparison with existing data reveals that the total CTMC cross sections are in good agreement with the experimental measurements at the higher considered energies and that previous Landau-Zener calculations underestimate the total rate coefficients by a factor of up to two. The CTMC calculations of target ionization are presented for high energies.

A near-wall turbulence model and its application to fully developed turbulent channel and pipe flows

NASA Technical Reports Server (NTRS)

Kim, S.-W.

1988-01-01

A near wall turbulence model and its incorporation into a multiple-time-scale turbulence model are presented. In the method, the conservation of mass, momentum, and the turbulent kinetic energy equations are integrated up to the wall; and the energy transfer rate and the dissipation rate inside the near wall layer are obtained from algebraic equations. The algebraic equations for the energy transfer rate and the dissipation rate inside the near wall layer were obtained from a k-equation turbulence model and the near wall analysis. A fully developed turbulent channel flow and fully developed turbulent pipe flows were solved using a finite element method to test the predictive capability of the turbulence model. The computational results compared favorably with experimental data. It is also shown that the present turbulence model could resolve the over shoot phenomena of the turbulent kinetic energy and the dissipation rate in the region very close to the wall.

Revealing the Crystalline Integrity of Wafer-Scale Graphene on SiO2/Si: An Azimuthal RHEED Approach.

PubMed

Lu, Zonghuan; Sun, Xin; Xiang, Yu; Washington, Morris A; Wang, Gwo-Ching; Lu, Toh-Ming

2017-07-12

The symmetry of graphene is usually determined by a low-energy electron diffraction (LEED) method when the graphene is on the conductive substrates, but LEED cannot handle graphene transferred to SiO 2 /Si substrates due to the charging effect. While transmission electron microscopy can generate electron diffraction on post-transferred graphene, this method is too localized. Herein, we employed an azimuthal reflection high-energy electron diffraction (RHEED) method to construct the reciprocal space mapping and determine the symmetry of wafer-size graphene both pre- and post-transfer. In this work, single-crystalline Cu(111) films were prepared on sapphire(0001) and spinel(111) substrates with sputtering. Then the graphene was epitaxially grown on single-crystalline Cu(111) films with a low pressure chemical vapor deposition. The reciprocal space mapping using azimuthal RHEED confirmed that the graphene grown on Cu(111) films was single-crystalline, no matter the form of the monolayer or multilayer structure. While the Cu(111) film grown on sapphire(0001) may occasionally consist of 60° in-plane rotational twinning, the reciprocal space mapping revealed that the in-plane orientation of graphene grown atop was not affected. The proposed method for checking the crystalline integrity of the post-transferred graphene sheets is an important step in the realization of the graphene as a platform to fabricate electronic and optoelectronic devices.

Energy transfer mechanism and optoelectronic properties of (PFO/TiO2)/Fluorol 7GA nanocomposite thin films

NASA Astrophysics Data System (ADS)

Al-Asbahi, Bandar Ali

2017-10-01

Energy transfer between poly (9,9'-di-n-octylfluorenyl-2,7-diyl) (PFO) as a donor in presence of TiO2 nanoparticles (NPs) and Fluorol 7GA as an acceptor with different weight ratios has been investigated by steady-state emission measurements. Based on the absorption and fluorescence measurements, the energy transfer properties, such as quenching rate constant (kSV), energy transfer rate constant (kET), quantum yield (ϕDA), and lifetime (τDA), of the donor in the presence of the acceptor, energy transfer probability (PDA), energy transfer efficiency (η), energy transfer time (τET), and critical distance of the energy transfer (Ro) were calculated. Förster-type energy transfer between the excited donor and ground-state acceptor molecules was the dominant mechanism responsible for the energy transfer as evidenced by large values of kSV, kET, and Ro. Moreover, these composite materials were employed as an emissive layer in organic light-emitting diodes (OLEDs). Additionally, the optoelectronic properties of OLEDs were investigated in terms of current density-voltage characteristics and electroluminescence spectra.

Using geothermal energy to heat a portion of a formation for an in situ heat treatment process

DOEpatents

Pieterson, Roelof; Boyles, Joseph Michael; Diebold, Peter Ulrich

2010-06-08

Methods of using geothermal energy to treat subsurface formations are described herein. Methods for using geothermal energy to treat a subsurface treatment area containing or proximate to hydrocarbons may include producing geothermally heated fluid from at least one subsurface region. Heat from at least a portion of the geothermally heated fluid may be transferred to the subsurface treatment area to heat the subsurface treatment area. At least some hydrocarbon fluids may be produced from the formation.

Effects of unsteady free stream velocity and free stream turbulence on stagnation point heat transfer

NASA Technical Reports Server (NTRS)

Gorla, R. S. R.

1984-01-01

The combined effects of transient free stream velocity and free stream turbulence on heat transfer at a stagnation point over a cylinder situated in a crossflow are studied. An eddy diffusivity model was formulated and the governing momentum and energy equations are integrated by means of the steepest descent method. The numerical results for the wall shear stress and heat transfer rate are correlated by a turbulence parameter. The wall friction and heat transfer rate increase with increasing free stream turbulence intensity.

Vibrational energy transfer in OH X 2Pi(i), v = 2 and 1

NASA Technical Reports Server (NTRS)

Raiche, George A.; Jeffries, Jay B.; Rensberger, Karen J.; Crosley, David R.

1990-01-01

Using an IR-pump/UV-probe method in a flow discharge cell, vibrational energy transfer in OH X 2Pi(i) has been studied. OH is prepared in v = 2 by overtone excitation, and the time evolution of population in v = 2 and 1 monitored by laser-induced fluorescence. Rate constants for vibrational relaxation by the colliders H2O, NH3, CO2, and CH4 were measured. Ratios of rate constants for removal from the two states, k2/k1, range from two to five.

[Energy and mass exchange and the productivity of the main ecosystems of Siberia (from eddy covariance measurements). 1. Heat balance structure in the vegetation season].

PubMed

Chebakova, N M; Vygodskaia, N N; Arnet, A; Belelli Markezini, L; Kolle, O; Kurbatova, Iu A; Parfenova, E I; Valentini, R; Vaganov, E A; Shul'tse, E D

2013-01-01

Direct measurements of heat balance (turbulent heat transfer and evaporation heat consumption) by the method of turbulent pulsations in 1998-2000 and 2002-2004 were used to obtain information on the daily, seasonal, and annual dynamics of energy fluxes and mass transfer between the atmosphere and the typical ecosystems of Siberia (middle-taiga pine forest and raised bog, true four-grass steppe, with the use of data for typical tundra) along the Yenisei meridian (90 degrees E).

Radiative interactions in transient energy transfer in gaseous systems

NASA Technical Reports Server (NTRS)

Tiwari, S. N.

1985-01-01

Analyses and numerical procedures are presented to investigate the radiative interactions in transient energy transfer processes in gaseous systems. The nongray radiative formulations are based on the wide-band model correlations for molecular absorption. Various relations for the radiative flux are developed; these are useful for different flow conditions and physical problems. Specific plans for obtaining extensive results for different cases are presented. The methods presented in this study can be extended easily to investigate the radiative interactions in realistic flows of hydrogen-air species in the scramjet engine.

DNA base pair resolution measurements using resonance energy transfer efficiency in lanthanide doped nanoparticles.

PubMed

Delplanque, Aleksandra; Wawrzynczyk, Dominika; Jaworski, Pawel; Matczyszyn, Katarzyna; Pawlik, Krzysztof; Buckle, Malcolm; Nyk, Marcin; Nogues, Claude; Samoc, Marek

2015-01-01

Lanthanide-doped nanoparticles are of considerable interest for biodetection and bioimaging techniques thanks to their unique chemical and optical properties. As a sensitive luminescence material, they can be used as (bio) probes in Förster Resonance Energy Transfer (FRET) where trivalent lanthanide ions (La3+) act as energy donors. In this paper we present an efficient method to transfer ultrasmall (ca. 8 nm) NaYF4 nanoparticles dispersed in organic solvent to an aqueous solution via oxidation of the oleic acid ligand. Nanoparticles were then functionalized with single strand DNA oligomers (ssDNA) by inducing covalent bonds between surface carboxylic groups and a 5' amine modified-ssDNA. Hybridization with the 5' fluorophore (Cy5) modified complementary ssDNA strand demonstrated the specificity of binding and allowed the fine control over the distance between Eu3+ ions doped nanoparticle and the fluorophore by varying the number of the dsDNA base pairs. First, our results confirmed nonradiative resonance energy transfer and demonstrate the dependence of its efficiency on the distance between the donor (Eu3+) and the acceptor (Cy5) with sensitivity at a nanometre scale.

Quantum free energy landscapes from ab initio path integral metadynamics: Double proton transfer in the formic acid dimer is concerted but not correlated.

PubMed

Ivanov, Sergei D; Grant, Ian M; Marx, Dominik

2015-09-28

With the goal of computing quantum free energy landscapes of reactive (bio)chemical systems in multi-dimensional space, we combine the metadynamics technique for sampling potential energy surfaces with the ab initio path integral approach to treating nuclear quantum motion. This unified method is applied to the double proton transfer process in the formic acid dimer (FAD), in order to study the nuclear quantum effects at finite temperatures without imposing a one-dimensional reaction coordinate or reducing the dimensionality. Importantly, the ab initio path integral metadynamics technique allows one to treat the hydrogen bonds and concomitant proton transfers in FAD strictly independently and thus provides direct access to the much discussed issue of whether the double proton transfer proceeds via a stepwise or concerted mechanism. The quantum free energy landscape we compute for this H-bonded molecular complex reveals that the two protons move in a concerted fashion from initial to product state, yet world-line analysis of the quantum correlations demonstrates that the protons are as quantum-uncorrelated at the transition state as they are when close to the equilibrium structure.

Novel tunable green-red-emitting oxynitride phosphors co-activated with Ce3+, Tb3+, and Eu3+: photoluminescence and energy transfer.

PubMed

Huo, Jiansheng; Dong, Langping; Lü, Wei; Shao, Baiqi; You, Hongpeng

2017-07-14

A series of novel Ce 3+ , Tb 3+ and Eu 3+ ion doped Y 4 SiAlO 8 N-based oxynitride phosphors were synthesized by the solid-state method and characterized by X-ray powder diffraction, scanning electron microscopy, photoluminescence, lifetimes and thermo-luminescence. The excitation of the Ce 3+ /Tb 3+ co-doped and Ce 3+ /Tb 3+ /Eu 3+ tri-doped phosphor with near-UV radiation results in strong linear Tb 3+ green and Eu 3+ red emission. The occurrence of Ce 3+ -Tb 3+ and Ce 3+ -Tb 3+ -Eu 3+ energy transfer processes is responsible for the bright green or red luminescence. The Tb 3+ ion acting as an energy transfer bridge can alleviate MMCT quenching between the Ce 3+ -Eu 3+ ion pairs. The lifetime measurements demonstrated that the energy-transfer mechanisms of Ce 3+ → Tb 3+ and Tb 3+ → Eu 3+ are dipole-quadrupole and quadrupole-quadrupole interactions, respectively. The temperature dependent luminescence measurements showed that as-prepared green/red phosphors have good thermal stability against temperature quenching. The obtained results indicate that these phosphors might serve as promising candidates for n-UV LEDs.

Triple energy transfer and color tuning in Tb3+ and Eu3+-coactivated apatite-type gadolinium-containing phosphors

NASA Astrophysics Data System (ADS)

Guo, Ning; Liang, Qimeng; Li, Shuo; Ouyang, Ruizhuo; Lü, Wei

2017-11-01

A family of apatite-type fluorophosphate phosphors with general formula Sr3Gd(1-m-n)Na(PO4)3F:mTb3+,nEu3+ (SGN:mTb3+,nEu3+) have been synthesized via the high-temperature solid-state reaction method. Triple energy transfer processes from Gd3+ in the host to both Tb3+ and Eu3+, as well as from Tb3+ to Eu3+ have been verified by the photoluminescence spectra. Under the excitation of UV light, both green line from the transitions of Tb3+ and red line origin from the transitions of Eu3+ have been simultaneously observed in a single phase phosphor, which makes a promise for tunable color emissions from yellowish-green through yellow and ultimately to reddish-orange by simply adjusting the Eu3+ content (n) in SGN:0.20Tb3+,nEu3+ phosphors. Additionally, the energy transfer from the Tb3+ to the Eu3+ ions has been demonstrated to be a resonant type via a quadrupole-quadrupole mechanism based on the Dexter's theoretical model, and the energy transfer efficiency increases with an increase in Eu3+ concentration.

Electrochemiluminescence energy transfer-promoted ultrasensitive immunoassay using near-infrared-emitting CdSeTe/CdS/ZnS quantum dots and gold nanorods

PubMed Central

Li, Lingling; Chen, Ying; Lu, Qian; Ji, Jing; Shen, Yuanyuan; Xu, Mi; Fei, Rong; Yang, Guohai; Zhang, Kui; Zhang, Jian-Rong; Zhu, Jun-Jie

2013-01-01

The marriage of energy transfer with electrochemiluminescence has produced a new technology named electrochemiluminescence energy transfer (ECL-ET), which can realize effective and sensitive detection of biomolecules. To obtain optimal ECL-ET efficiency, perfect energy overlapped donor/acceptor pair is of great importance. Herein, we present a sensitive ECL-ET based immunosensor for the detection of tumor markers, using energy tunable CdSeTe/CdS/ZnS double shell quantum dots (QDs) and gold nanorods (GNRs) as the donor and acceptor, respectively. Firstly a facile microwave-assisted strategy for the synthesis of green- to near-infrared-emitting CdSeTe/CdS/ZnS QDs with time- and component-tunable photoluminescence was proposed. And, on the basis of the adjustable optical properties of both CdSeTe/CdS/ZnS QDs and GNRs, excellent overlap between donor emission and acceptor absorption can be obtained to ensure effective ECL-ET quenching, thus improving the sensing sensitivity. This method represents a novel approach for versatile detection of biomolecules at low concentrations. PMID:23524874

Chapter 7: Refrigerator Recycling Evaluation Protocol. The Uniform Methods Project: Methods for Determining Energy-Efficiency Savings for Specific Measures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kurnik, Charles W.; Keeling, Josh; Bruchs, Doug

Refrigerator recycling programs are designed to save energy by removing operable, albeit less efficient, refrigerators from service. By offering free pickup, providing incentives, and disseminating information about the operating cost of less efficient refrigerators, these programs are designed to encourage consumers to: - Limit the use of secondary refrigerators -Relinquish refrigerators previously used as primary units when they are replaced (rather than keeping the existing refrigerator as a secondary unit) -Prevent the continued use of less efficient refrigerators in another household through a direct transfer (giving it away or selling it) or indirect transfer (resale on the used appliance market).more » Commonly implemented by third-party contractors (who collect and decommission participating appliances), these programs generate energy savings through the retirement of inefficient appliances. The decommissioning process captures environmentally harmful refrigerants and foam, and enables recycling of the plastic, metal, and wiring components.« less

Heat transfer and flow in solar energy and bioenergy systems

NASA Astrophysics Data System (ADS)

Xu, Ben

The demand for clean and environmentally benign energy resources has been a great concern in the last two decades. To alleviate the associated environmental problems, reduction of the use of fossil fuels by developing more cost-effective renewable energy technologies becomes more and more significant. Among various types of renewable energy sources, solar energy and bioenergy take a great proportion. This dissertation focuses on the heat transfer and flow in solar energy and bioenergy systems, specifically for Thermal Energy Storage (TES) systems in Concentrated Solar Power (CSP) plants and open-channel algal culture raceways for biofuel production. The first part of this dissertation is the discussion about mathematical modeling, numerical simulation and experimental investigation of solar TES system. First of all, in order to accurately and efficiently simulate the conjugate heat transfer between Heat Transfer Fluid (HTF) and filler material in four different solid-fluid TES configurations, formulas of an e?ective heat transfer coe?cient were theoretically developed and presented by extending the validity of Lumped Capacitance Method (LCM) to large Biot number, as well as verifications/validations to this simplified model. Secondly, to provide design guidelines for TES system in CSP plant using Phase Change Materials (PCM), a general storage tank volume sizing strategy and an energy storage startup strategy were proposed using the enthalpy-based 1D transient model. Then experimental investigations were conducted to explore a novel thermal storage material. The thermal storage performances were also compared between this novel storage material and concrete at a temperature range from 400 °C to 500 °C. It is recommended to apply this novel thermal storage material to replace concrete at high operating temperatures in sensible heat TES systems. The second part of this dissertation mainly focuses on the numerical and experimental study of an open-channel algae culture raceway for biofuel production. According to the proposed flow field design of ARID-HV algal raceway, experiments and numerical simulation have been conducted to understand the enhancement of flow mixing in the flow field of ARID-HV raceway by cutting slots on top of the dam near the dead zones. A new method was proposed to quantitatively evaluate the flow mixing by using the statistics of temporal and spatial distribution of the massless fluid particles (centered in each cell at the inlet surface) in the raceway collecting the data of path-lines of fluid particles from CFD results. It is hoped that this method can be applied to assist the algal raceway flow field design as well as other engineering applications. The third part introduces the details about the construction work of a high temperature molten salt test loop. Because of the limited operating temperature of conventional synthetic oils, in order to obtain higher energy conversion efficiency, higher operating temperature is always desirable in a CSP plant which leads to the requirement of new generation of HTF. Currently, a halide salt eutectic mixture (NaCl-KCl-ZnCl2) as a potential HTF for future CSP applications has been proposed by a multi-institute research team, led by University of Arizona. The thermophysical properties of the halide eutectic salt have been measured. However, this new developed halide eutectic salt has not been tested in a circulating loop at a high operating temperature for the measurement of heat transfer coefficient. It is a significant effort to build such a test system due to extremely high operating temperature. As a consequence, in the third part of this dissertation, details about the design of the lab-scale test system and all the equipment items will be introduced. The investigations included in this dissertation for the heat transfer and flow in solar energy and bioenergy systems are of particular interest to the renewable energy engineering community. It is expected that the proposed methods can provide useful information for engineers and researchers.

Blinking fluorescence of single donor-acceptor pairs: important role of "dark'' states in resonance energy transfer via singlet levels.

PubMed

Osad'ko, I S; Shchukina, A L

2012-06-01

The influence of triplet levels on Förster resonance energy transfer via singlet levels in donor-acceptor (D-A) pairs is studied. Four types of D-A pair are considered: (i) two-level donor and two-level acceptor, (ii) three-level donor and two-level acceptor, (iii) two-level donor and three-level acceptor, and (iv) three-level donor and three-level acceptor. If singlet-triplet transitions in a three-level acceptor molecule are ineffective, the energy transfer efficiency E=I_{A}/(I_{A}+I_{D}), where I_{D} and I_{A} are the average intensities of donor and acceptor fluorescence, can be described by the simple theoretical equation E(F)=FT_{D}/(1+FT_{D}). Here F is the rate of energy transfer, and T_{D} is the donor fluorescence lifetime. In accordance with the last equation, 100% of the donor electronic energy can be transferred to an acceptor molecule at FT_{D}≫1. However, if singlet-triplet transitions in a three-level acceptor molecule are effective, the energy transfer efficiency is described by another theoretical equation, E(F)=F[over ¯](F)T_{D}/[1+F[over ¯](F)T_{D}]. Here F[over ¯](F) is a function of F depending on singlet-triplet transitions in both donor and acceptor molecules. Expressions for the functions F[over ¯](F) are derived. In this case the energy transfer efficiency will be far from 100% even at FT_{D}≫1. The character of the intensity fluctuations of donor and acceptor fluorescence indicates which of the two equations for E(F) should be used to find the value of the rate F. Therefore, random time instants of photon emission in both donor and acceptor fluorescence are calculated by the Monte Carlo method for all four types of D-A pair. Theoretical expressions for start-stop correlators (waiting time distributions) in donor and acceptor fluorescence are derived. The probabilities w_{N}^{D}(t) and w_{N}^{A}(t) of finding N photons of donor and acceptor fluorescence in the time interval t are calculated for various values of the energy transfer rate F and for all four types of D-A pair. Comparison of the calculated D and A fluorescence trajectories with those measured by Weiss and co-workers proves the important role of triplet levels in energy transfer via singlet levels.

Numerical Approach to Wood Pyrolysis in Considerating Heat Transfer in Reactor Chamber

NASA Astrophysics Data System (ADS)

Idris, M.; Novalia, U.

2017-03-01

Pyrolysis is the decomposition process of solid biomass into gas, tar and charcoal through thermochemical methods. The composition of biomass consists of cellulose hemi cellulose and lignin, which each will decompose at different temperatures. Currently pyrolysis has again become an important topic to be discussed. Many researchers make and install the pyrolysis reactor to convert biomass waste into clean energy hardware that can be used to help supply energy that has a crisis. Additionally the clean energy derived from biomass waste is a renewable energy, in addition to abundant source also reduce exhaust emissions of fossil energy that causes global warming. Pyrolysis is a method that has long been known by humans, but until now little is known about the phenomenon of the pyrolysis process that occurs in the reactor. One of the Pyrolysis’s phenomena is the heat transfer process from the temperature of the heat source in the reactor and heat the solid waste of biomass. The solid waste of biomass question in this research is rubber wood obtained from one of the company’s home furnishings. Therefore, this study aimed to describe the process of heat transfer in the reactor during the process. ANSYS software was prepared to make the simulation of heat transfer phenomena at the pyrolysis reactor. That’s the numerical calculation carried out for 1200 seconds. Comparison of temperature performed at T1, T2 and T3 to ensure that thermal conductivity is calculated by numerical accordance with experimental data. The distribution of temperature in the reactor chamber specifies the picture that excellent heat conduction effect of the wood near or attached to wooden components, cellulose, hemicellulose and lignin down into gas.

Improving the Performance of Gold-Nanoparticle-Doped Solid-State Dye Laser Using Thermal Conversion Effect

NASA Astrophysics Data System (ADS)

An, N. T. M.; Lien, N. T. H.; Hoang, N. D.; Hoa, D. Q.

2018-04-01

Energy transfer between spherical gold nanoparticles with size of more than 15 nm and molecules of organic dye 4-(dicyanomethylene)-2-methyl-6-(4-dimethylaminostyryl)-4 H-pyran (DCM) has been studied. Such radiative energy transfer led to high local temperature, giving rise to a bleaching effect that resulted in rapid degradation of the laser medium. Gold nanoparticles were dispersed at concentrations from 5 × 109 particles/mL to 5 × 1010 particles/mL in DCM polymethylmethacrylate polymer using a radical polymerization process with 2,2'-azobis(isobutyronitrile) (AIBN) as initiator. Using the fast thermoelectric cooling method, the laser medium stability was significantly improved. The output stability of a distributed feedback dye laser pumped by second-harmonic generation from a neodymium-doped yttrium aluminum garnet (Nd:YAG) laser was investigated. Moreover, bidirectional energy transfer between gold nanoparticles and dye molecules was observed.

[Design and Implementation of a Novel Networked Sleep Monitoring System].

PubMed

Tian, Yu; Yan, Zhuangzhi; Tao, Jia'an

2015-03-01

To meet the need of cost-effective multi-biosignal monitoring devices nowadays, we designed a system based on super low power MCU. It can collect, record and transfer several signals including ECG, Oxygen saturation, thoracic and abdominal wall expansion, oronasal airflow signal. The data files can be stored on a flash chip and transferred to a computer by a USB module. In addition, the sensing data can be sent wirelessly in real time. Considering that long term work of wireless module consumes much energy, we present a low-power optimization method based on delay constraint. Lower energy consumption comes at the cost of little delay. Experimental results show that it can effectively decrease the energy consumption without changing wireless module and transfer protocol. Besides, our system is powered by two dry batteries and can work at least 8 hours throughout a whole night.

Thermochemical reactor systems and methods

DOEpatents

Lipinski, Wojciech; Davidson, Jane Holloway; Chase, Thomas Richard

2016-11-29

Thermochemical reactor systems that may be used to produce a fuel, and methods of using the thermochemical reactor systems, utilizing a reactive cylindrical element, an optional energy transfer cylindrical element, an inlet gas management system, and an outlet gas management system.

Enhanced red emission of 808 nm excited upconversion nanoparticles by optimizing the composition of shell for efficient generation of singlet oxygen

NASA Astrophysics Data System (ADS)

Liu, Jinxue; Zhang, Tingbin; Song, Xiaoyan; Xing, Jinfeng

2018-01-01

With the aim to enhance the upconversion luminescence (UCL) intensity, much attention was paid to reduce the energy-back transfer from Er3+ ions to Nd3+ ions by constructing various kinds of multilayer upconversion nanoparticles (UCNPs). However, the energy-back transfer was difficult to be completely eliminated. Also, the thick shell of multilayer UCNPs is not favourable for effective Förster resonance energy transfer (FRET) in photodynamic therapy (PDT) system. Herein, an effective and facile method was applied to prepare UCNPs by optimizing the composition to largely enhance the red emission (at 660 nm) for efficient generation of singlet oxygen (1O2). In detail, the concentrations of Nd3+ ions and Yb3+ ions doped in the sensitizing shell were systematically researched to balance the energy back-transfer and the light harvest ability. The optimal emission and a relatively high Red/Green (R/G) ratio of NaYF4:Yb,Er,Nd@NaYF4:Yb0.1Nd0.2 UCNPs were obtained simultaneously. Furthermore, the emission under 980 nm excitation demonstrated the energy back-transfer from Er3+ to Yb3+ ions was also notable which was largely ignored previously. Then, UCNPs were encapsulated into mesoporous silica shell, and the photosensitizer Chlorin e6 (Ce6) was covalently conjugated to form a non-leaking nanoplatform. The efficiency of 1O2 generation obviously increased with the enhanced emission of UCNPs.

Fragment charge difference method for estimating donor-acceptor electronic coupling: Application to DNA π-stacks

NASA Astrophysics Data System (ADS)

Voityuk, Alexander A.; Rösch, Notker

2002-09-01

The purpose of this communication is two-fold. We introduce the fragment charge difference (FCD) method to estimate the electron transfer matrix element HDA between a donor D and an acceptor A, and we apply this method to several aspects of hole transfer electronic couplings in π-stacks of DNA, including systems with several donor-acceptor sites. Within the two-state model, our scheme can be simplified to recover a convenient estimate of the electron transfer matrix element HDA=(1-Δq2)1/2(E2-E1)/2 based on the vertical excitation energy E2-E1 and the charge difference Δq between donor and acceptor. For systems with strong charge separation, Δq≳0.95, one should resort to the FCD method. As favorable feature, we demonstrate the stability of the FCD approach for systems which require an approach beyond the two-state model. On the basis of ab initio calculations of various DNA related systems, we compared three approaches for estimating the electronic coupling: the minimum splitting method, the generalized Mulliken-Hush (GMH) scheme, and the FCD approach. We studied the sensitivity of FCD and GMH couplings to the donor-acceptor energy gap and found both schemes to be quite robust; they are applicable also in cases where donor and acceptor states are off resonance. In the application to π-stacks of DNA, we demonstrated for the Watson-Crick pair dimer [(GC),(GC)] how structural changes considerably affect the coupling strength of electron hole transfer. For models of three Watson-Crick pairs, we showed that the two-state model significantly overestimates the hole transfer coupling whereas simultaneous treatment of several states leads to satisfactory results.

Proton transfer reactions and dynamics in CH(3)OH-H(3)O(+)-H(2)O complexes.

PubMed

Sagarik, Kritsana; Chaiwongwattana, Sermsiri; Vchirawongkwin, Viwat; Prueksaaroon, Supakit

2010-01-28

Proton transfer reactions and dynamics in hydrated complexes formed from CH(3)OH, H(3)O(+) and H(2)O were studied using theoretical methods. The investigations began with searching for equilibrium structures at low hydration levels using the DFT method, from which active H-bonds in the gas phase and continuum aqueous solution were characterized and analyzed. Based on the asymmetric stretching coordinates (Deltad(DA)), four H-bond complexes were identified as potential transition states, in which the most active unit is represented by an excess proton nearly equally shared between CH(3)OH and H(2)O. These cannot be definitive due to the lack of asymmetric O-H stretching frequencies (nu(OH)) which are spectral signatures of transferring protons. Born-Oppenheimer molecular dynamics (BOMD) simulations revealed that, when the thermal energy fluctuations and dynamics were included in the model calculations, the spectral signatures at nu(OH) approximately 1000 cm(-1) appeared. In continuum aqueous solution, the H-bond complex with incomplete water coordination at charged species turned out to be the only active transition state. Based on the assumption that the thermal energy fluctuations and dynamics could temporarily break the H-bonds linking the transition state complex and water molecules in the second hydration shell, elementary reactions of proton transfer were proposed. The present study showed that, due to the coupling among various vibrational modes, the discussions on proton transfer reactions cannot be made based solely on static proton transfer potentials. Inclusion of thermal energy fluctuations and dynamics in the model calculations, as in the case of BOMD simulations, together with systematic IR spectral analyses, have been proved to be the most appropriate theoretical approaches.

Numerical simulation of water evaporation inside vertical circular tubes

NASA Astrophysics Data System (ADS)

Ocłoń, Paweł; Nowak, Marzena; Majewski, Karol

2013-10-01

In this paper the results of simplified numerical analysis of water evaporation in vertical circular tubes are presented. The heat transfer in fluid domain (water or wet steam) and solid domain (tube wall) is analyzed. For the fluid domain the temperature field is calculated solving energy equation using the Control Volume Method and for the solid domain using the Finite Element Method. The heat transfer between fluid and solid domains is conjugated using the value of heat transfer coefficient from evaporating liquid to the tube wall. It is determined using the analytical Steiner-Taborek correlation. The pressure changes in fluid are computed using Friedel model.

Energy transfers in large-scale and small-scale dynamos

NASA Astrophysics Data System (ADS)

Samtaney, Ravi; Kumar, Rohit; Verma, Mahendra

2015-11-01

We present the energy transfers, mainly energy fluxes and shell-to-shell energy transfers in small-scale dynamo (SSD) and large-scale dynamo (LSD) using numerical simulations of MHD turbulence for Pm = 20 (SSD) and for Pm = 0.2 on 10243 grid. For SSD, we demonstrate that the magnetic energy growth is caused by nonlocal energy transfers from the large-scale or forcing-scale velocity field to small-scale magnetic field. The peak of these energy transfers move towards lower wavenumbers as dynamo evolves, which is the reason for the growth of the magnetic fields at the large scales. The energy transfers U2U (velocity to velocity) and B2B (magnetic to magnetic) are forward and local. For LSD, we show that the magnetic energy growth takes place via energy transfers from large-scale velocity field to large-scale magnetic field. We observe forward U2U and B2B energy flux, similar to SSD.

Quantum Chemical Calculations of Amine-Catalyzed Polymerization of Silanol

NASA Astrophysics Data System (ADS)

Gu, Hongyu; Xu, Wenbin; Zhang, Jinlin; Qi, Zhenyi; Zhang, Tao; Song, Lixin

2018-03-01

Because of the technical importance of organosilicon materials, insight into the related synthetic processes is significantly essential. In this paper, the amine-catalyzed polymerization of silanol has been investigated by the density functional theory (DFT) method. Our data have shown that amines can catalytically promote the hydrogen transfer process by substantially reducing the energy barrier. The activation barrier via hydrogen transfer with catalysis is 38.32 kJ/mol, much lower than that of catalysis-free process (120.88 kJ/mol). The lower energy barrier is in agreement with the much more intense polymerization of silanols with amine catalysts. Based on the above results, amines and other catalysts capable of assisting hydrogen transfer are expected to be used as catalysts for silanol polymerization.

Alkylation effects on the energy transfer of highly vibrationally excited naphthalene.

PubMed

Hsu, Hsu Chen; Tsai, Ming-Tsang; Dyakov, Yuri A; Ni, Chi-Kung

2011-11-04

The energy transfer of highly vibrationally excited isomers of dimethylnaphthalene and 2-ethylnaphthalene in collisions with krypton were investigated using crossed molecular beam/time-of-flight mass spectrometer/time-sliced velocity map ion imaging techniques at a collision energy of approximately 300 cm(-1). Angular-resolved energy-transfer distribution functions were obtained directly from the images of inelastic scattering. The results show that alkyl-substituted naphthalenes transfer more vibrational energy to translational energy than unsubstituted naphthalene. Alkylation enhances the V→T energy transfer in the range -ΔE(d)=-100~-1500 cm(-1) by approximately a factor of 2. However, the maximum values of V→T energy transfer for alkyl-substituted naphthalenes are about 1500~2000 cm(-1), which is similar to that of naphthalene. The lack of rotation-like wide-angle motion of the aromatic ring and no enhancement in very large V→T energy transfer, like supercollisions, indicates that very large V→T energy transfer requires special vibrational motions. This transfer cannot be achieved by the low-frequency vibrational motions of alkyl groups. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Novel hydrothermal method for effective doping of N and F into nano Titania for both, energy and environmental applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jyothi, M.S.; D’Souza Laveena, P.; Shwetharani, R.

2016-02-15

Highlights: • Novel method to synthesize N, F doped TiO{sub 2} via hydrothermal method is discussed. • Change in bandgap of TiO{sub 2} upon doping makes a photocatalyst visible active. • 94% of degradation of EtBr was achieved within a less time of 90 min. • The doped titania also showed good efficiency as photo anodic material for solar cell. - Abstract: A novel and an efficient hydrothermal method for the preparation of an effective doped titania photocatalyst is reported. The crystal phase, binding energy, elemental composition, morphology, optical and electronic structure analyses were done by various techniques. The dopedmore » titania proved as an efficient electrode material and photocatalyst for solar cells and water treatment respectively. The photocatalyst is able to degrade the most potent mutagen ethidium bromide under sunlight with an enhancement of 1.6 times over its undoped analogue. As photo-anode material, showed an improved open circuit potential and fill factor. The created electron states in the doped sample act as charge carrier traps suppressing recombination which later detraps the same to the surface of the catalyst causing enhanced interfacial charge transfer. Surface acidity caused by F induction and lowered band gap energy that can respond to visible light facilitates improved energy harvesting and energy transfer leading to better photo activity.« less

Electron emission from transfer ionization reaction in 30 keV amu‑1 He 2+ on Ar collision

NASA Astrophysics Data System (ADS)

Amaya-Tapia, A.; Antillón, A.; Estrada, C. D.

2018-06-01

A model is presented that describes the transfer ionization process in H{e}2++Ar collision at a projectile energy of 30 keV amu‑1. It is based on a semiclassical independent-particle close-coupling method that yields a reasonable agreement between calculated and experimental values of the total single-ionization and single-capture cross sections. It is found that the transfer ionization reaction is predominantly carried out through simultaneous capture and ionization, rather than by sequential processes. The transfer-ionization differential cross section in energy that is obtained satisfactorily reproduces the global behavior of the experimental data. Additionally, the probabilities of capture and ionization as function of the impact parameter for H{e}2++A{r}+ and H{e}++A{r}+ collisions are calculated, as far as we know, for the first time. The results suggest that the model captures essential elements that describe the two-electron transfer ionization process and could be applied to systems and processes of two electrons.

Antiproton powered propulsion with magnetically confined plasma engines

NASA Technical Reports Server (NTRS)

Lapointe, Michael R.

1989-01-01

Matter-antimatter annihilation releases more energy per unit mass than any other method of energy production, making it an attractive energy source for spacecraft propulsion. In the magnetically confined plasma engine, antiproton beams are injected axially into a pulsed magnetic mirror system, where they annihilate with an initially neutral hydrogen gas. The resulting charged annihilation products transfer energy to the hydrogen propellant, which is then exhausted through one end of the pulsed mirror system to provide thrust. The calculated energy transfer efficiencies for a low number density (10(14)/cu cm) hydrogen propellant are insufficient to warrant operating the engine in this mode. Efficiencies are improved using moderate propellant number densities (10(16)/cu cm), but the energy transferred to the plasma in a realistic magnetic mirror system is generally limited to less than 2 percent of the initial proton-antiproton annihilation energy. The energy transfer efficiencies are highest for high number density (10(18)/cu cm) propellants, but plasma temperatures are reduced by excessive radiation losses. Low to moderate thrust over a wide range of specific impulse can be generated with moderate propellant number densities, while higher thrust but lower specific impulse may be generated using high propellant number densities. Significant mass will be required to shield the superconducting magnet coils from the high energy gamma radiation emitted by neutral pion decay. The mass of such a radiation shield may dominate the total engine mass, and could severely diminish the performance of antiproton powered engines which utilize magnetic confinement. The problem is compounded in the antiproton powered plasma engine, where lower energy plasma bremsstrahlung radiation may cause shield surface ablation and degradation.

Cooperative down-conversion of UV light in disordered scheelitelike Yb-doped NaGd(MoO4)2 and NaLa(MoO4)2 crystals

NASA Astrophysics Data System (ADS)

Subbotin, K. A.; Osipova, Yu. N.; Lis, D. A.; Smirnov, V. A.; Zharikov, E. V.; Shcherbakov, I. A.

2017-07-01

Concentration series of disordered scheelitelike Yb:NaGd(MoO4)2 and Yb:NaLa(MoO4)2 single crystals are grown by the Czochralski method. The actual concentrations of Yb3+ ions in the crystals are determined by optical-absorption spectroscopy. The luminescence of Yb3+ ions in these crystals in the region of 1 μm is studied under UV and IR excitation. In the case of UV excitation, this luminescence appears as a result of nonradiative excited state energy transfer from donor centers of unknown nature to ytterbium. The character of the concentration dependence of Yb3+ luminescence indicates that the energy transfer at high Yb concentrations occurs with active participation of a cooperative mechanism, according to which the excitation energy of one donor center is transferred simultaneously to two Yb3+ ions. In other words, the quantum yield of this transfer exceeds unity, which can be used to increase the efficiency of crystalline silicon (c-Si) solar cells.

Synthesis and characterization of Nd3+: Yb3+ co-doped near infrared sensitive fluorapatite nanoparticles as a bioimaging probe

NASA Astrophysics Data System (ADS)

Karthi, S.; Kumar, G. A.; Sardar, D. K.; Santhosh, C.; Girija, E. K.

2018-03-01

Trivalent Nd and Yb co-doped rod shaped hexagonal phase fluorapatite (FAP) nanoparticles of length and width about 32 and 13 nm, respectively were prepared by hydrothermal method and investigated the ability for 980 nm emission via Nd3+ → Yb3+ energy transfer with the objective of utilizing them in biomedical imaging. Nd3+ → Yb3+ energy transfer in FAP was studied as a function of both Nd3+ and Yb3+ concentrations and found that when Yb3+ concentration was 10 mol% the FAP phase has partially turned in to YbPO4 phase. The Yb3+ emission intensity at 980 nm significantly increased up to 5 mol% Yb3+ doping and then reduced drastically for further increase in its concentration. Nd3+ →Yb3+ energy transfer rates were evaluated from the decay curves and found that a transfer rate of 71% for 2 mol% Nd3+ co-doped with 5 mol% Yb3+. The cytocompatibility test with fibroblast like cells using MTT assay revealed that the nanoparticles are compatible with the cells.

A reactive, scalable, and transferable model for molecular energies from a neural network approach based on local information

NASA Astrophysics Data System (ADS)

Unke, Oliver T.; Meuwly, Markus

2018-06-01

Despite the ever-increasing computer power, accurate ab initio calculations for large systems (thousands to millions of atoms) remain infeasible. Instead, approximate empirical energy functions are used. Most current approaches are either transferable between different chemical systems, but not particularly accurate, or they are fine-tuned to a specific application. In this work, a data-driven method to construct a potential energy surface based on neural networks is presented. Since the total energy is decomposed into local atomic contributions, the evaluation is easily parallelizable and scales linearly with system size. With prediction errors below 0.5 kcal mol-1 for both unknown molecules and configurations, the method is accurate across chemical and configurational space, which is demonstrated by applying it to datasets from nonreactive and reactive molecular dynamics simulations and a diverse database of equilibrium structures. The possibility to use small molecules as reference data to predict larger structures is also explored. Since the descriptor only uses local information, high-level ab initio methods, which are computationally too expensive for large molecules, become feasible for generating the necessary reference data used to train the neural network.

Nonlinear vibration absorption for a flexible arm via a virtual vibration absorber

NASA Astrophysics Data System (ADS)

Bian, Yushu; Gao, Zhihui

2017-07-01

A semi-active vibration absorption method is put forward to attenuate nonlinear vibration of a flexible arm based on the internal resonance. To maintain the 2:1 internal resonance condition and the desirable damping characteristic, a virtual vibration absorber is suggested. It is mathematically equivalent to a vibration absorber but its frequency and damping coefficients can be readily adjusted by simple control algorithms, thereby replacing those hard-to-implement mechanical designs. Through theoretical analyses and numerical simulations, it is proven that the internal resonance can be successfully established for the flexible arm, and the vibrational energy of flexible arm can be transferred to and dissipated by the virtual vibration absorber. Finally, experimental results are presented to validate the theoretical predictions. Since the proposed method absorbs rather than suppresses vibrational energy of the primary system, it is more convenient to reduce strong vibration than conventional active vibration suppression methods based on smart material actuators with limited energy output. Furthermore, since it aims to establish an internal vibrational energy transfer channel from the primary system to the vibration absorber rather than directly respond to external excitations, it is especially applicable for attenuating nonlinear vibration excited by unpredictable excitations.

Optimal transfers between unstable periodic orbits using invariant manifolds

NASA Astrophysics Data System (ADS)

Davis, Kathryn E.; Anderson, Rodney L.; Scheeres, Daniel J.; Born, George H.

2011-03-01

This paper presents a method to construct optimal transfers between unstable periodic orbits of differing energies using invariant manifolds. The transfers constructed in this method asymptotically depart the initial orbit on a trajectory contained within the unstable manifold of the initial orbit and later, asymptotically arrive at the final orbit on a trajectory contained within the stable manifold of the final orbit. Primer vector theory is applied to a transfer to determine the optimal maneuvers required to create the bridging trajectory that connects the unstable and stable manifold trajectories. Transfers are constructed between unstable periodic orbits in the Sun-Earth, Earth-Moon, and Jupiter-Europa three-body systems. Multiple solutions are found between the same initial and final orbits, where certain solutions retrace interior portions of the trajectory. All transfers created satisfy the conditions for optimality. The costs of transfers constructed using manifolds are compared to the costs of transfers constructed without the use of manifolds. In all cases, the total cost of the transfer is significantly lower when invariant manifolds are used in the transfer construction. In many cases, the transfers that employ invariant manifolds are three times more efficient, in terms of fuel expenditure, than the transfer that do not. The decrease in transfer cost is accompanied by an increase in transfer time of flight.

Optimal trajectories for aeroassisted orbital transfer

NASA Technical Reports Server (NTRS)

Miele, A.; Venkataraman, P.

1983-01-01

Consideration is given to classical and minimax problems involved in aeroassisted transfer from high earth orbit (HEO) to low earth orbit (LEO). The transfer is restricted to coplanar operation, with trajectory control effected by means of lift modulation. The performance of the maneuver is indexed to the energy expenditure or, alternatively, the time integral of the heating rate. Firist-order optimality conditions are defined for the classical approach, as are a sequential gradient-restoration algorithm and a combined gradient-restoration algorithm. Minimization techniques are presented for the aeroassisted transfer energy consumption and time-delay integral of the heating rate, as well as minimization of the pressure. It is shown that the eigenvalues of the Jacobian matrix of the differential system is both stiff and unstable, implying that the sequential gradient restoration algorithm in its present version is unsuitable. A new method, involving a multipoint approach to the two-poing boundary value problem, is recommended.

Parallel Large-scale Semidefinite Programming for Strong Electron Correlation: Using Correlation and Entanglement in the Design of Efficient Energy-Transfer Mechanisms

DTIC Science & Technology

2014-09-24

which nature uses strong electron correlation for efficient energy transfer, particularly in photosynthesis and bioluminescence, (ii) providing an...strong electron correlation for efficient energy transfer, particularly in photosynthesis and bioluminescence, (ii) providing an innovative paradigm...efficient energy transfer, particularly in photosynthesis and bioluminescence, (ii) providing an innovative paradigm for energy transfer in photovoltaic

Performance investigation on dissipative dielectric elastomer generators with a triangular energy harvesting scheme

NASA Astrophysics Data System (ADS)

Fan, Peng; Chen, Hualing; Li, Bo; Wang, Yongquan

2017-11-01

In this letter, a theoretical framework describing an energy harvesting cycle including the loss of tension (LT) process is proposed to investigate the energy harvesting performance of a dielectric elastomer generator (DEG) with a triangular energy harvesting scheme by considering material viscosity and leakage current. As the external force that is applied to the membrane decreases, the membrane is relaxed. When the external force decreases to zero, the condition is known as LT. Then the membrane undergoing LT can further relax, which is referred to as the LT process. The LT process is usually ignored in theoretical analysis but observed from energy harvesting experiments of DEGs. It is also studied how shrinking time and transfer capacitor affect the energy conversion of a DEG. The results indicate that energy density and conversion efficiency can be simultaneously improved by choosing appropriate shrinking time and transfer capacitor to optimize the energy harvesting cycle. The results and methods are expected to provide guidelines for the optimal design and assessment of DEGs.

10 CFR 1000.1 - Transfer of proceedings.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 4 2010-01-01 2010-01-01 false Transfer of proceedings. 1000.1 Section 1000.1 Energy DEPARTMENT OF ENERGY (GENERAL PROVISIONS) TRANSFER OF PROCEEDINGS TO THE SECRETARY OF ENERGY AND THE FEDERAL ENERGY REGULATORY COMMISSION § 1000.1 Transfer of proceedings. (a) Scope. This part establishes the...

Bio-Inspired Photon Absorption and Energy Transfer for Next Generation Photovoltaic Devices

NASA Astrophysics Data System (ADS)

Magsi, Komal

Nature's solar energy harvesting system, photosynthesis, serves as a model for photon absorption, spectra broadening, and energy transfer. Photosynthesis harvests light far differently than photovoltaic cells. These differences offer both engineering opportunity and scientific challenges since not all of the natural photon absorption mechanisms have been understood. In return, solar cells can be a very sensitive probe for the absorption characteristics of molecules capable of transferring charge to a conductive interface. The objective of this scientific work is the advancement of next generation photovoltaics through the development and application of natural photo-energy transfer processes. Two scientific methods were used in the development and application of enhancing photon absorption and transfer. First, a detailed analysis of photovoltaic front surface fluorescent spectral modification and light scattering by hetero-structure was conducted. Phosphor based spectral down-conversion is a well-known laser technology. The theoretical calculations presented here indicate that parasitic losses and light scattering within the spectral range are large enough to offset any expected gains. The second approach for enhancing photon absorption is based on bio-inspired mechanisms. Key to the utilization of these natural processes is the development of a detailed scientific understanding and the application of these processes to cost effective systems and devices. In this work both aspects are investigated. Dye type solar cells were prepared and tested as a function of Chlorophyll (or Sodium-Copper Chlorophyllin) and accessory dyes. Forster has shown that the fluorescence ratio of Chlorophyll is modified and broadened by separate photon absorption (sensitized absorption) through interaction with nearby accessory pigments. This work used the dye type solar cell as a diagnostic tool by which to investigate photon absorption and photon energy transfer. These experiments shed some doubt on the Foster Resonant Energy Transfer mechanism since energy relay dye architecture-photosensitizer mixtures do not broaden the response of solar cells. Spectral absorption characterization of chromophore-Chlorophyll solutions in varying solvent polarity confirm the lack of cooperative absorption via a Foster-like mechanism and point the way to new concepts of cooperative absorption in natural systems and the development of a new photovoltaic paradigm.

Synthesis of NaYF4:Yb/Er/Gd up-conversion luminescent nanoparticles and luminescence resonance energy transfer-based protein detection

PubMed Central

Zhang, Jingpu; Mi, Congcong; Wu, Hongyan; Huang, Huaiqing; Mao, Chuanbin; Xu, Shukun

2012-01-01

High-quality NaYF4:Yb/Er/Gd up-conversion nanoparticles (UCNPs) were first synthesized by a solvothermal method using rare earth stearate, sodium fluoride, ethanol, water, and oleic acid as precursors. Doped Gd3+ ions can promote the transition of NaYF4 from cubic to hexagonal phase, shorten the reaction time, and reduce the reaction temperature without reducing the luminescence intensity of NaYF4:Yb/Er UCNPs. X-ray diffraction, infrared spectroscopy, transmission electron microscopy, and luminescence spectroscopy were applied to characterize the UCNPs. The nanoparticles exhibited small size and excellent green up-conversion photoluminescence, making them suitable for biological applications. After the surfaces of NaYF4:Yb/Er/Gd UCNPs were modified with amino groups through the Stöber method, they could be brought close enough to the analytically important protein called R-phycoerythrin (R-PE) bearing multiple carboxyl groups so that energy transfer could occur. A luminescence resonance energy transfer (LRET) system was developed using NaYF4:Yb/Er/Gd UCNPs as an energy donor and R-PE as an energy acceptor. As a result, a detection limit of R-PE of 0.5 μg/ml was achieved by the LRET system with a relative standard deviation of 2.0%. Although this approach was first used successfully to detect R-PE, it can also be extended to the detection of other biological molecules. PMID:22155069

Sublimation-assisted graphene transfer technique based on small polyaromatic hydrocarbons

NASA Astrophysics Data System (ADS)

Chen, Mingguang; Stekovic, Dejan; Li, Wangxiang; Arkook, Bassim; Haddon, Robert C.; Bekyarova, Elena

2017-06-01

Advances in the chemical vapor deposition (CVD) growth of graphene have made this material a very attractive candidate for a number of applications including transparent conductors, electronics, optoeletronics, biomedical devices and energy storage. The CVD method requires transfer of graphene on a desired substrate and this is most commonly accomplished with polymers. The removal of polymer carriers is achieved with organic solvents or thermal treatment which makes this approach inappropriate for application to plastic thin films such as polyethylene terephthalate substrates. An ultraclean graphene transfer method under mild conditions is highly desired. In this article, we report a naphthalene-assisted graphene transfer technique which provides a reliable route to residue-free transfer of graphene to both hard and flexible substrates. The quality of the transferred graphene was characterized with atomic force microscopy, scanning electron microscopy, and Raman spectroscopy. Field effect transistors, based on the naphthalene-transfered graphene, were fabricated and characterized. This work has the potential to broaden the applications of CVD graphene in fields where ultraclean graphene and mild graphene transfer conditions are required.

On the accuracy of the LSC-IVR approach for excitation energy transfer in molecular aggregates

NASA Astrophysics Data System (ADS)

Teh, Hung-Hsuan; Cheng, Yuan-Chung

2017-04-01

We investigate the applicability of the linearized semiclassical initial value representation (LSC-IVR) method to excitation energy transfer (EET) problems in molecular aggregates by simulating the EET dynamics of a dimer model in a wide range of parameter regime and comparing the results to those obtained from a numerically exact method. It is found that the LSC-IVR approach yields accurate population relaxation rates and decoherence rates in a broad parameter regime. However, the classical approximation imposed by the LSC-IVR method does not satisfy the detailed balance condition, generally leading to incorrect equilibrium populations. Based on this observation, we propose a post-processing algorithm to solve the long time equilibrium problem and demonstrate that this long-time correction method successfully removed the deviations from exact results for the LSC-IVR method in all of the regimes studied in this work. Finally, we apply the LSC-IVR method to simulate EET dynamics in the photosynthetic Fenna-Matthews-Olson complex system, demonstrating that the LSC-IVR method with long-time correction provides excellent description of coherent EET dynamics in this typical photosynthetic pigment-protein complex.

Rapid Convergence of Energy and Free Energy Profiles with Quantum Mechanical Size in Quantum Mechanical-Molecular Mechanical Simulations of Proton Transfer in DNA.

PubMed

Das, Susanta; Nam, Kwangho; Major, Dan Thomas

2018-03-13

In recent years, a number of quantum mechanical-molecular mechanical (QM/MM) enzyme studies have investigated the dependence of reaction energetics on the size of the QM region using energy and free energy calculations. In this study, we revisit the question of QM region size dependence in QM/MM simulations within the context of energy and free energy calculations using a proton transfer in a DNA base pair as a test case. In the simulations, the QM region was treated with a dispersion-corrected AM1/d-PhoT Hamiltonian, which was developed to accurately describe phosphoryl and proton transfer reactions, in conjunction with an electrostatic embedding scheme using the particle-mesh Ewald summation method. With this rigorous QM/MM potential, we performed rather extensive QM/MM sampling, and found that the free energy reaction profiles converge rapidly with respect to the QM region size within ca. ±1 kcal/mol. This finding suggests that the strategy of QM/MM simulations with reasonably sized and selected QM regions, which has been employed for over four decades, is a valid approach for modeling complex biomolecular systems. We point to possible causes for the sensitivity of the energy and free energy calculations to the size of the QM region, and potential implications.

A Numerical Method for Incompressible Flow with Heat Transfer

NASA Technical Reports Server (NTRS)

Sa, Jong-Youb; Kwak, Dochan

1997-01-01

A numerical method for the convective heat transfer problem is developed for low speed flow at mild temperatures. A simplified energy equation is added to the incompressible Navier-Stokes formulation by using Boussinesq approximation to account for the buoyancy force. A pseudocompressibility method is used to solve the resulting set of equations for steady-state solutions in conjunction with an approximate factorization scheme. A Neumann-type pressure boundary condition is devised to account for the interaction between pressure and temperature terms, especially near a heated or cooled solid boundary. It is shown that the present method is capable of predicting the temperature field in an incompressible flow.

Observations of cavity polaritons in one-dimensional photonic crystals containing a liquid-crystalline semiconductor based on perylene bisimide units

NASA Astrophysics Data System (ADS)

Sakata, T.; Suzuki, M.; Yamamoto, T.; Nakanishi, S.; Funahashi, M.; Tsurumachi, N.

2017-10-01

We investigated the optical transmission properties of one-dimensional photonic crystal (1D-PC) microcavity structures containing the liquid-crystalline (LC) perylene tetracarboxylic bisimide (PTCBI) derivative. We fabricated the microcavity structures for this study by two different methods and observed the cavity polaritons successfully in both samples. For one sample, since the PTCBI molecules were aligned in the cavity layer of the 1D-PC by utilizing a friction transfer method, vacuum Rabi splitting energy was strongly dependent on the polarization of the incident light produced by the peculiar optical features of the LC organic semiconductor. For the other sample, we did not utilize the friction transfer method and did not observe such polarization dependence. However, we did observe a relatively large Rabi splitting energy of 187 meV, probably due to the improvement of optical confinement effect.

Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer Processes

DTIC Science & Technology

devices and photoelectrochemical cells. Theoretical methodology for simulating the nonadiabatic dynamics of photoinduced PCET reactions in solution has...tuning and control of the ultrafast dynamics is crucial for designing renewable and sustainable energy sources, such as artificial photosynthesis...describes the solute with a multiconfigurational method in a bath of explicit solvent molecules. The transferring hydrogen nucleus is represented as a

A New Model for Simulating Gas Metal Arc Welding based on Phase Field Model

NASA Astrophysics Data System (ADS)

Jiang, Yongyue; Li, Li; Zhao, Zhijiang

2017-11-01

Lots of physical process, such as metal melting, multiphase fluids flow, heat and mass transfer and thermocapillary effect (Marangoni) and so on, will occur in gas metal arc welding (GMAW) which should be considered as a mixture system. In this paper, based on the previous work, we propose a new model to simulate GMAW including Navier-Stokes equation, the phase field model and energy equation. Unlike most previous work, we take the thermocapillary effect into the phase field model considering mixture energy which is different of volume of fluid method (VOF) widely used in GMAW before. We also consider gravity, electromagnetic force, surface tension, buoyancy effect and arc pressure in momentum equation. The spray transfer especially the projected transfer in GMAW is computed as numerical examples with a continuous finite element method and a modified midpoint scheme. Pulse current is set as welding current as the numerical example to show the numerical simulation of metal transfer which fits the theory of GMAW well. From the result compared with the data of high-speed photography and VOF model, the accuracy and stability of the model and scheme are easily validated and also the new model has the higher precieion.

Advances in modelling of biomimetic fluid flow at different scales

PubMed Central

2011-01-01

The biomimetic flow at different scales has been discussed at length. The need of looking into the biological surfaces and morphologies and both geometrical and physical similarities to imitate the technological products and processes has been emphasized. The complex fluid flow and heat transfer problems, the fluid-interface and the physics involved at multiscale and macro-, meso-, micro- and nano-scales have been discussed. The flow and heat transfer simulation is done by various CFD solvers including Navier-Stokes and energy equations, lattice Boltzmann method and molecular dynamics method. Combined continuum-molecular dynamics method is also reviewed. PMID:21711847

Restricted ADP movement in cardiomyocytes: Cytosolic diffusion obstacles are complemented with a small number of open mitochondrial voltage-dependent anion channels.

PubMed

Simson, Päivo; Jepihhina, Natalja; Laasmaa, Martin; Peterson, Pearu; Birkedal, Rikke; Vendelin, Marko

2016-08-01

Adequate intracellular energy transfer is crucial for proper cardiac function. In energy starved failing hearts, partial restoration of energy transfer can rescue mechanical performance. There are two types of diffusion obstacles that interfere with energy transfer from mitochondria to ATPases: mitochondrial outer membrane (MOM) with voltage-dependent anion channel (VDAC) permeable to small hydrophilic molecules and cytoplasmatic diffusion barriers grouping ATP-producers and -consumers. So far, there is no method developed to clearly distinguish the contributions of cytoplasmatic barriers and MOM to the overall diffusion restriction. Furthermore, the number of open VDACs in vivo remains unknown. The aim of this work was to establish the partitioning of intracellular diffusion obstacles in cardiomyocytes. We studied the response of mitochondrial oxidative phosphorylation of permeabilized rat cardiomyocytes to changes in extracellular ADP by recording 3D image stacks of NADH autofluorescence. Using cell-specific mathematical models, we determined the permeability of MOM and cytoplasmatic barriers. We found that only ~2% of VDACs are accessible to cytosolic ADP and cytoplasmatic diffusion barriers reduce the apparent diffusion coefficient by 6-10×. In cardiomyocytes, diffusion barriers in the cytoplasm and by the MOM restrict ADP/ATP diffusion to similar extents suggesting a major role of both barriers in energy transfer and other intracellular processes. Copyright © 2016 Elsevier Ltd. All rights reserved.

HIF-1α and HIF-2α induce angiogenesis and improve muscle energy recovery.

PubMed

Niemi, Henna; Honkonen, Krista; Korpisalo, Petra; Huusko, Jenni; Kansanen, Emilia; Merentie, Mari; Rissanen, Tuomas T; André, Helder; Pereira, Teresa; Poellinger, Lorenz; Alitalo, Kari; Ylä-Herttuala, Seppo

2014-10-01

Cardiovascular patients suffer from reduced blood flow leading to ischaemia and impaired tissue metabolism. Unfortunately, an increasing group of elderly patients cannot be treated with current revascularization methods. Thus, new treatment strategies are urgently needed. Hypoxia-inducible factors (HIFs) upregulate the expression of angiogenic mediators together with genes involved in energy metabolism and recovery of ischaemic tissues. Especially, HIF-2α is a novel factor, and only limited information is available about its therapeutic potential. Gene transfers with adenoviral HIF-1α and HIF-2α were performed into the mouse heart and rabbit ischaemic hindlimbs. Angiogenesis was evaluated by histology. Left ventricle function was analysed with echocardiography. Perfusion in rabbit skeletal muscles and energy recovery after electrical stimulation-induced exercise were measured with ultrasound and (31)P-magnetic resonance spectroscopy ((31)P-MRS), respectively. HIF-1α and HIF-2α gene transfers increased capillary size up to fivefold in myocardium and ischaemic skeletal muscles. Perfusion in skeletal muscles was increased by fourfold without oedema. Especially, AdHIF-1α enhanced the recovery of ischaemic muscles from electrical stimulation-induced energy depletion. Special characteristic of HIF-2α gene transfer was a strong capillary growth in muscle connective tissue and that HIF-2α gene transfer maintained left ventricle function. We conclude that both AdHIF-1α and AdHIF-2α gene transfers induced beneficial angiogenesis in vivo. Transient moderate increases in angiogenesis improved energy recovery after exercise in ischaemic muscles. This study shows for the first time that a moderate increase in angiogenesis is enough to improve tissue energy metabolism, which is potentially a very useful feature for cardiovascular gene therapy. © 2014 Stichting European Society for Clinical Investigation Journal Foundation.

Energy transfer upconversion in Er3+-Tm3+ codoped sodium silicate glass

NASA Astrophysics Data System (ADS)

Kumar, Vinod; Pandey, Anurag; Ntwaeaborwa, O. M.; Swart, H. C.

2018-04-01

Er3+/Tm3+ doped and codoped Na2O-SiO2-ZnO (NSZO) glasses were prepared by the conventional melt-quenching method. The amorphous nature of the prepared glasses was confirmed by the X-ray diffraction analysis. The optical absorption spectrum displayed several peaks, which correspond to Er3+ and Tm3+ dopant ions embedded into the NSZO glass. Both dopants experienced upconversion emission under 980 nm excitation. Efficient energy transfer from Er3+ to Tm3+ was observed in the co-doped samples to enhance the near infrared emission of the Tm3+ ions.

Heat and mass transfer in unsteady rotating fluid flow with binary chemical reaction and activation energy.

PubMed

Awad, Faiz G; Motsa, Sandile; Khumalo, Melusi

2014-01-01

In this study, the Spectral Relaxation Method (SRM) is used to solve the coupled highly nonlinear system of partial differential equations due to an unsteady flow over a stretching surface in an incompressible rotating viscous fluid in presence of binary chemical reaction and Arrhenius activation energy. The velocity, temperature and concentration distributions as well as the skin-friction, heat and mass transfer coefficients have been obtained and discussed for various physical parametric values. The numerical results obtained by (SRM) are then presented graphically and discussed to highlight the physical implications of the simulations.

The energy balance of wind waves and the remote sensing problem

NASA Technical Reports Server (NTRS)

Hasselmann, K.

1972-01-01

Measurements of wave growth indicate an energy balance of the wave spectrum governed primarily by input from the atmosphere, nonlinear transfer to shorter and longer waves, and advection. The pronounced spectral peak and sharp low frequency cut-off characteristic of fetch-limited spectra are explained as a self-stabilizing feature of the nonlinear wave-wave interactions. The momentum transferred from the atmosphere to the wind waves accounts for a large part of the wind drag. These findings are relevant for remote microwave sensing of the sea surface by backscatter and passive radiometry methods.

Direct observation of back energy transfer in blue phosphorescent materials for organic light emitting diodes by time-resolved optical waveguide spectroscopy.

PubMed

Hirayama, H; Sugawara, Y; Miyashita, Y; Mitsuishi, M; Miyashita, T

2013-02-25

We demonstrate a high-sensitive transient absorption technique for detection of excited states in an organic thin film by time-resolved optical waveguide spectroscopy. By using a laser beam as a probe light, we detect small change in the transient absorbance which is equivalent to 10 -7 absorbance unit in a conventional method. This technique was applied to organic thin films of blue phosphorescent materials for organic light emitting diodes. We directly observed the back energy transfer from emitting guest molecules to conductive host molecules.

Heat and Mass Transfer in Unsteady Rotating Fluid Flow with Binary Chemical Reaction and Activation Energy

PubMed Central

Awad, Faiz G.; Motsa, Sandile; Khumalo, Melusi

2014-01-01

In this study, the Spectral Relaxation Method (SRM) is used to solve the coupled highly nonlinear system of partial differential equations due to an unsteady flow over a stretching surface in an incompressible rotating viscous fluid in presence of binary chemical reaction and Arrhenius activation energy. The velocity, temperature and concentration distributions as well as the skin-friction, heat and mass transfer coefficients have been obtained and discussed for various physical parametric values. The numerical results obtained by (SRM) are then presented graphically and discussed to highlight the physical implications of the simulations. PMID:25250830

Thermal injury through intraradicular heat transfer using ultrasonic devices: precautions and practical preventive strategies.

PubMed

Gluskin, Alan H; Ruddle, Clifford J; Zinman, Edwin J

2005-09-01

The use of ultrasonic energy is a highly efficient method of removing obstructions and cements within the root canal space when re-treatment or rehabilitation of that ultrasonic energy dislodges and removes cemented objects from the bonded interface of the canal wall. When using this method, there is less potential for structural loss or root damage and significantly less operator stress than when using other methods. There is little evidence in published research of the considerable heat transfer that occurs during use of ultrasonic devices to remove posts, pastes and separated instruments in teeth. The authors present three cases of patients who experienced serious burn injuries during application of ultrasonic energy for restorative dentistry. The authors also offer techniques and strategies for safe and effective use of ultrasonic devices. On the basis of the best available evidence, the authors recommend strategies to provide safe and effective therapy while using ultrasonic devices in intraradicular obstruction removal. The intent of the suggested protocols is to provide advanced and sophisticated therapies in a safe and regulated manner with patient safety as an overriding priority.

The size effect to O2- -Ce4+ charge transfer emission and band gap structure of Sr2 CeO4.

PubMed

Wang, Wenjun; Pan, Yu; Zhang, Wenying; Liu, Xiaoguang; Li, Ling

2018-04-24

Sr 2 CeO 4 phosphors with different crystalline sizes were synthesized by the sol-gel method or the solid-state reaction. Their crystalline size, luminescence intensity of O 2- -Ce 4+ charge transfer and energy gaps were obtained through the characterization by X-ray diffraction, photoluminescence spectra, as well as UV-visible diffuse reflectance measurements. An inverse relationship between photoluminescence (PL) spectra and crystalline size was observed when the heating temperature was from 1000°C to 1300°C. In addition, band energy calculated for all samples showed that a reaction temperature of 1200°C for the solid-state method and 1100°C for sol-gel method gave the largest values, which corresponded with the smallest crystalline size. Correlation between PL intensity and crystalline size showed an inverse relationship. Band structure, density of states and partial density of states of the crystal were calculated to analyze the mechanism using the cambrige sequential total energy package (CASTEP) module integrated with Materials Studio software. Copyright © 2018 John Wiley & Sons, Ltd.

Apparatus and method for pyroelectric power conversion

DOEpatents

Olsen, Randall B.

1984-01-01

Apparatus and method for converting heat to electrical energy by the use of one or more capacitors having temperature dependent capacitance. The capacitor is cycled between relatively high and relatively low temperatures by successive thermal contact with relatively high and relatively low temperature portions of a heat transfer medium having a temperature gradient therein. Upon heating of the capacitor, the capacitance thereof is reduced, so that a charge therein is caused to expand into associated external circuitry in which it is available to do electrical work. The capacitor is then cooled and recharged and the cycle is repeated. The electrical output of the capacitor results from the regenerative delivery of heat to and removal of heat from the capacitor by the heat transfer medium, and efficient conversion of heat to electric energy is thereby effected.

A fluid-solid coupling simulation method for convection heat transfer coefficient considering the under-vehicle condition

NASA Astrophysics Data System (ADS)

Tian, C.; Weng, J.; Liu, Y.

2017-11-01

The convection heat transfer coefficient is one of the evaluation indexes of the brake disc performance. The method used in this paper to calculate the convection heat transfer coefficient is a fluid-solid coupling simulation method, because the calculation results through the empirical formula method have great differences. The model, including a brake disc, a car body, a bogie and flow field, was built, meshed and simulated in the software FLUENT. The calculation models were K-epsilon Standard model and Energy model. The working condition of the brake disc was considered. The coefficient of various parts can be obtained through the method in this paper. The simulation result shows that, under 160 km/h speed, the radiating ribs have the maximum convection heat transfer coefficient and the value is 129.6W/(m2·K), the average coefficient of the whole disc is 100.4W/(m2·K), the windward of ribs is positive-pressure area and the leeward of ribs is negative-pressure area, the maximum pressure is 2663.53Pa.

Work and power analysis of the golf swing.

PubMed

Nesbit, Steven M; Serrano, Monika

2005-12-01

A work and power (energy) analysis of the golf swing is presented as a method for evaluating the mechanics of the golf swing. Two computer models were used to estimate the energy production, transfers, and conversions within the body and the golf club by employing standard methods of mechanics to calculate work of forces and torques, kinetic energies, strain energies, and power during the golf swing. A detailed model of the golf club determined the energy transfers and conversions within the club during the downswing. A full-body computer model of the golfer determined the internal work produced at the body joints during the downswing. Four diverse amateur subjects were analyzed and compared using these two models. The energy approach yielded new information on swing mechanics, determined the force and torque components that accelerated the club, illustrated which segments of the body produced work, determined the timing of internal work generation, measured swing efficiencies, calculated shaft energy storage and release, and proved that forces and range of motion were equally important in developing club head velocity. A more comprehensive description of the downswing emerged from information derived from an energy based analysis. Key PointsFull-Body Model of the golf swing.Energy analysis of the golf swing.Work of the body joints dDuring the golf swing.Comparisons of subject work and power characteristics.

Work and Power Analysis of the Golf Swing

PubMed Central

Nesbit, Steven M.; Serrano, Monika

2005-01-01

A work and power (energy) analysis of the golf swing is presented as a method for evaluating the mechanics of the golf swing. Two computer models were used to estimate the energy production, transfers, and conversions within the body and the golf club by employing standard methods of mechanics to calculate work of forces and torques, kinetic energies, strain energies, and power during the golf swing. A detailed model of the golf club determined the energy transfers and conversions within the club during the downswing. A full-body computer model of the golfer determined the internal work produced at the body joints during the downswing. Four diverse amateur subjects were analyzed and compared using these two models. The energy approach yielded new information on swing mechanics, determined the force and torque components that accelerated the club, illustrated which segments of the body produced work, determined the timing of internal work generation, measured swing efficiencies, calculated shaft energy storage and release, and proved that forces and range of motion were equally important in developing club head velocity. A more comprehensive description of the downswing emerged from information derived from an energy based analysis. Key Points Full-Body Model of the golf swing. Energy analysis of the golf swing. Work of the body joints dDuring the golf swing. Comparisons of subject work and power characteristics. PMID:24627666

Imaging and Manipulating Energy Transfer Among Quantum Dots at Individual Dot Resolution.

PubMed

Nguyen, Duc; Nguyen, Huy A; Lyding, Joseph W; Gruebele, Martin

2017-06-27

Many processes of interest in quantum dots involve charge or energy transfer from one dot to another. Energy transfer in films of quantum dots as well as between linked quantum dots has been demonstrated by luminescence shift, and the ultrafast time-dependence of energy transfer processes has been resolved. Bandgap variation among dots (energy disorder) and dot separation are known to play an important role in how energy diffuses. Thus, it would be very useful if energy transfer could be visualized directly on a dot-by-dot basis among small clusters or within films of quantum dots. To that effect, we report single molecule optical absorption detected by scanning tunneling microscopy (SMA-STM) to image energy pooling from donor into acceptor dots on a dot-by-dot basis. We show that we can manipulate groups of quantum dots by pruning away the dominant acceptor dot, and switching the energy transfer path to a different acceptor dot. Our experimental data agrees well with a simple Monte Carlo lattice model of energy transfer, similar to models in the literature, in which excitation energy is transferred preferentially from dots with a larger bandgap to dots with a smaller bandgap.

Photosynthetic antenna-reaction center mimicry with a covalently linked monostyryl boron-dipyrromethene-aza-boron-dipyrromethene-C60 triad.

PubMed

Shi, Wen-Jing; El-Khouly, Mohamed E; Ohkubo, Kei; Fukuzumi, Shunichi; Ng, Dennis K P

2013-08-19

An efficient functional mimic of the photosynthetic antenna-reaction center has been designed and synthesized. The model contains a near-infrared-absorbing aza-boron-dipyrromethene (ADP) that is connected to a monostyryl boron-dipyrromethene (BDP) by a click reaction and to a fullerene (C60 ) using the Prato reaction. The intramolecular photoinduced energy and electron-transfer processes of this triad as well as the corresponding dyads BDP-ADP and ADP-C60 have been studied with steady-state and time-resolved absorption and fluorescence spectroscopic methods in benzonitrile. Upon excitation, the BDP moiety of the triad is significantly quenched due to energy transfer to the ADP core, which subsequently transfers an electron to the fullerene unit. Cyclic and differential pulse voltammetric studies have revealed the redox states of the components, which allow estimation of the energies of the charge-separated states. Such calculations show that electron transfer from the singlet excited ADP ((1) ADP*) to C60 yielding ADP(.+) -C60 (.-) is energetically favorable. By using femtosecond laser flash photolysis, concrete evidence has been obtained for the occurrence of energy transfer from (1) BDP* to ADP in the dyad BDP-ADP and electron transfer from (1) ADP* to C60 in the dyad ADP-C60 . Sequential energy and electron transfer have also been clearly observed in the triad BDP-ADP-C60 . By monitoring the rise of ADP emission, it has been found that the rate of energy transfer is fast (≈10(11)  s(-1) ). The dynamics of electron transfer through (1) ADP* has also been studied by monitoring the formation of C60 radical anion at 1000 nm. A fast charge-separation process from (1) ADP* to C60 has been detected, which gives the relatively long-lived BDP-ADP(.+) C60 (.-) with a lifetime of 1.47 ns. As shown by nanosecond transient absorption measurements, the charge-separated state decays slowly to populate mainly the triplet state of ADP before returning to the ground state. These findings show that the dyads BDP-ADP and ADP-C60 , and the triad BDP-ADP-C60 are interesting artificial analogues that can mimic the antenna and reaction center of the natural photosynthetic systems. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Tunable Luminescence in Sr2MgSi2O7:Tb3+, Eu3+Phosphors Based on Energy Transfer

PubMed Central

Li, Minhong; Wang, Lili; Ran, Weiguang; Deng, Zhihan; Shi, Jinsheng; Ren, Chunyan

2017-01-01

A series of Tb3+, Eu3+-doped Sr2MgSi2O7 (SMSO) phosphors were synthesized by high temperature solid-state reaction. X-ray diffraction (XRD) patterns, Rietveld refinement, photoluminescence spectra (PL), and luminescence decay curves were utilized to characterize each sample’s properties. Intense green emission due to Tb3+ 5D4→7F5 transition was observed in the Tb3+ single-doped SMSO sample, and the corresponding concentration quenching mechanism was demonstrated to be a diople-diople interaction. A wide overlap between Tb3+ emission and Eu3+ excitationspectraresults in energy transfer from Tb3+ to Eu3+. This has been demonstrated by the emission spectra and decay curves of Tb3+ in SMSO:Tb3+, Eu3+ phosphors. Energy transfer mechanism was determined to be a quadrupole-quadrupole interaction. And critical distance of energy transfer from Tb3+ to Eu3+ ions is calculated to be 6.7 Å on the basis of concentration quenching method. Moreover, white light emission was generated via adjusting concentration ratio of Tb3+ and Eu3+ in SMSO:Tb3+, Eu3+ phosphors. All the results indicate that SMSO:Tb3+, Eu3+ is a promising single-component white light emitting phosphor. PMID:28772587

Tunable luminescence mediated by energy transfer in Tm3+/Dy3+ co-doped phosphate glasses under UV excitation

NASA Astrophysics Data System (ADS)

Chen, Yong; Chen, Guohua; Liu, Xiangyu; Yuan, Changlai; Zhou, Changrong

2017-11-01

Tm3+/Dy3+ co-doped phosphate glasses for white light-emitting diodes were synthesized by a conventional melting-quenching method. A spectroscopic research based on optical, photoluminescence spectrum and decay time curves in Tm3+/Dy3+ co-doped phosphate glasses was carried out. The color of luminescence could be tuned by altering the concentrations of Tm3+ ions. Under UV light excitation, the CIE chromaticity coordinates (0.3471, 0.3374) and color correlate temperature (CCT = 4866.21 K) close to the standard white-light illumination (0.333, 0.333 and CCT = 5454.12 K) could be achieved in 0.4 Tm3+/0.6 Dy3+ (mol %) co-doped glass sample. The decrease of the Dy3+ emission decay time in existence of Tm3+ ascertained that non-radiative energy transfer from Dy3+ to Tm3+ occurred. Moreover, the research of energy transfers between Dy3+ and Tm3+ based on the Inokuti-Hirayama model revealed that an electric quadrupole-quadrupole interaction might be the predominant mechanism participated in the energy transfer. This finding suggests that the as-prepared Tm3+/Dy3+ co-doped phosphate glasses may be promising candidate for white LEDs and other display devices.

Effects of distributions of energy of transfer rates on spectral hole burning in photosynthetic pigment-protein complexes

NASA Astrophysics Data System (ADS)

Ahmouda, Somaya

To perform photosynthesis, plants, algae and bacteria possess well organized and closely coupled photosynthetic pigment-protein complexes. Information on energy transfer in photosynthetic complexes is important to understand their functioning and possibly to design new and improved photovoltaic devices. The information on energy transfer processes contained in the narrow zero-phonon lines at low temperatures is hidden under the inhomogeneous broadening. Thus, it has been proven difficult to analyze the spectroscopic properties of these complexes in sufficient detail by conventional spectroscopy methods. In this context the high resolution spectroscopy techniques such as Spectral Hole Burning are powerful tools designed to get around the inhomogeneous broadening. Spectral Hole Burning involves selective excitation by a laser which removes molecules with the zero-phonon transitions resonant with this laser. This thesis focuses on the effects of the distributions of the energy transfer rates (homogeneous line widths) on the evolution of spectral holes. These distributions are a consequence of the static disorder in the photosynthetic pigment-protein complexes. The qualitative effects of different types of the line width distributions on the evolution of spectral holes have been and explored by numerical simulations, an example of analysis of the original experimental data has been presented as well.

Operation of a cascade air conditioning system with two-phase loop

DOE Office of Scientific and Technical Information (OSTI.GOV)

Feng, Yinshan; Wang, Jinliang; Zhao, Futao

A method of operating a heat transfer system includes starting operation of a first heat transfer fluid vapor/compression circulation loop including a fluid pumping mechanism, a heat exchanger for rejecting thermal energy from a first heat transfer fluid, and a heat absorption side of an internal heat exchanger. A first conduit in a closed fluid circulation loop circulates the first heat transfer fluid therethrough. Operation of a second two-phase heat transfer fluid circulation loop is started after starting operation of the first heat transfer fluid circulation loop. The second heat transfer fluid circulation loop transfers heat to the first heatmore » transfer fluid circulation loop through the internal heat exchanger and includes a heat rejection side of the internal heat exchanger, a liquid pump, and a heat exchanger evaporator. A second conduit in a closed fluid circulation loop circulates a second heat transfer fluid therethrough.« less

A new photoluminescence emission peak of ZnO SiO2 nanocomposites and its energy transfer to Eu3+ ions

NASA Astrophysics Data System (ADS)

Hong, Jian-He; Cong, Chang-Jie; Zhang, Zhi-Guo; Zhang, Ke-Li

2007-07-01

This work reports a new photoluminescence (PL) emission peak at about 402 nm from amorphous ZnO nanoparticles in a silica matrix, and the energy transfer from it to Eu3+ ions. The amorphous ZnO SiO2 nanocomposites were prepared by the sol gel method, which is verified by X-ray diffraction (XRD) profiles and FT IR spectra. The luminescence emission spectra are fitted by four Gauss profiles, two of which at longer wavelength are due to the defects of the material and the others to amorphous ZnO nanoparticles and the Zn O Si interface state. With the reduction of Zn/Si ratio and diethanolamine, the relative intensities of visible emission decrease. The weak visible emission is due to the reduction of defects after calcined at high temperature. The new energy state at the Zn O Si interface results in strong emission at about 402 nm. When Eu3+ ions are co-doped, weak energy transfer from ZnO SiO2 nanocomposites to Eu3+ emission are observed in the excitation spectra.

Synthesis, Luminescence Properties and Energy Transfer of CaZrO3:Sm3+, Bi3+ Phosphor

NASA Astrophysics Data System (ADS)

Cao, Renping; Han, Peng; Luo, Wenjie; Fu, Ting; Luo, Zhiyang; Liu, Pan; Chen, Zhiquan; Yu, Xiaoguang

2016-07-01

Novel CaZrO3:Sm3+, Bi3+ phosphor is synthesized by a solid-state reaction method in air and the crystal structures and luminescence properties are investigated. The emission spectrum with excitation 308 nm contains emission of Sm3+ and Bi3+ ions at the same time; however, it only has an emission of Sm3+ ion with excitation 408 nm. Emission intensity of CaZrO3:Sm3+ phosphor can be enhanced about four times owing to energy transfer from the Bi3+ ion to the Sm3+ ion and with the fluxing agent role of Bi3+ ion when Bi3+ ion is co-doped. The possible luminous mechanism is analyzed by energy level diagrams of Bi3+ and Sm3+ ions and the energy transfer process in CaZrO3:Sm3+, Bi3+ phosphor. The experimental results indicate that, hopefully, CaZrO3:Sm3+, Bi3+ phosphor can be used as a reddish orange phosphor candidate for white light-emitting diodes based on near an ultraviolet (~408 nm) chip.

Nanofluid heat transfer under mixed convection flow in a tube for solar thermal energy applications.

PubMed

Sekhar, Y Raja; Sharma, K V; Kamal, Subhash

2016-05-01

The solar flat plate collector operating under different convective modes has low efficiency for energy conversion. The energy absorbed by the working fluid in the collector system and its heat transfer characteristics vary with solar insolation and mass flow rate. The performance of the system is improved by reducing the losses from the collector. Various passive methods have been devised to aid energy absorption by the working fluid. Also, working fluids are modified using nanoparticles to improve the thermal properties of the fluid. In the present work, simulation and experimental studies are undertaken for pipe flow at constant heat flux boundary condition in the mixed convection mode. The working fluid at low Reynolds number in the mixed laminar flow range is undertaken with water in thermosyphon mode for different inclination angles of the tube. Local and average coefficients are determined experimentally and compared with theoretical values for water-based Al2O3 nanofluids. The results show an enhancement in heat transfer in the experimental range with Rayleigh number at higher inclinations of the collector tube for water and nanofluids.

Measurements and calculations of the Coulomb cross section for the production of direct electron pairs by energetic heavy nuclei in nuclear track emulsion

NASA Technical Reports Server (NTRS)

Derrickson, J. H.; Eby, P. B.; Fountain, W. F.; Parnell, T. A.; Dong, B. L.; Gregory, J. C.; Takahashi, Y.; King, D. T.

1988-01-01

Measurements and theoretical predictions of the Coulomb cross section for the production of direct electron pairs by heavy ions in emulsion have been performed. Nuclear track emulsions were exposed to the 1.8 GeV/amu Fe-56 beam at the Lawrence Berkeley Laboratory bevalac and to the 60 and 200 GeV/amu O-16 and the 200 GeV/amu S-32 beam at the European Center for Nuclear Research Super Proton Synchrotron modified to accelerate heavy ions. The calculations combine the Weizsacker-Williams virtual quanta method applicable to the low-energy transfers and the Kelner-Kotov relativistic treatment for the high-energy transfers. Comparison of the measured total electron pair yield, the energy transfer distribution, and the emission angle distribution with theoretical predictions revealed a discrepancy in the frequency of occurrence of the low-energy pairs (less than or = 10 MeV). The microscope scanning criteria used to identify the direct electron pairs is described and efforts to improve the calculation of the cross section for pair production are also discussed.

Low-Energy Ballistic Transfers to Lunar Halo Orbits

NASA Technical Reports Server (NTRS)

Parker, Jeffrey S.

2009-01-01

Recent lunar missions have begun to take advantage of the benefits of low-energy ballistic transfers between the Earth and the Moon rather than implementing conventional Hohmann-like lunar transfers. Both Artemis and GRAIL plan to implement low-energy lunar transfers in the next few years. This paper explores the characteristics and potential applications of many different families of low-energy ballistic lunar transfers. The transfers presented here begin from a wide variety of different orbits at the Earth and follow several different distinct pathways to the Moon. This paper characterizes these pathways to identify desirable low-energy lunar transfers for future lunar missions.

Minimal Model of Quantum Kinetic Clusters for the Energy-Transfer Network of a Light-Harvesting Protein Complex.

PubMed

Wu, Jianlan; Tang, Zhoufei; Gong, Zhihao; Cao, Jianshu; Mukamel, Shaul

2015-04-02

The energy absorbed in a light-harvesting protein complex is often transferred collectively through aggregated chromophore clusters. For population evolution of chromophores, the time-integrated effective rate matrix allows us to construct quantum kinetic clusters quantitatively and determine the reduced cluster-cluster transfer rates systematically, thus defining a minimal model of energy-transfer kinetics. For Fenna-Matthews-Olson (FMO) and light-havrvesting complex II (LCHII) monomers, quantum Markovian kinetics of clusters can accurately reproduce the overall energy-transfer process in the long-time scale. The dominant energy-transfer pathways are identified in the picture of aggregated clusters. The chromophores distributed extensively in various clusters can assist a fast and long-range energy transfer.

Organic solar cells: understanding the role of Förster resonance energy transfer.

PubMed

Feron, Krishna; Belcher, Warwick J; Fell, Christopher J; Dastoor, Paul C

2012-12-12

Organic solar cells have the potential to become a low-cost sustainable energy source. Understanding the photoconversion mechanism is key to the design of efficient organic solar cells. In this review, we discuss the processes involved in the photo-electron conversion mechanism, which may be subdivided into exciton harvesting, exciton transport, exciton dissociation, charge transport and extraction stages. In particular, we focus on the role of energy transfer as described by F¨orster resonance energy transfer (FRET) theory in the photoconversion mechanism. FRET plays a major role in exciton transport, harvesting and dissociation. The spectral absorption range of organic solar cells may be extended using sensitizers that efficiently transfer absorbed energy to the photoactive materials. The limitations of F¨orster theory to accurately calculate energy transfer rates are discussed. Energy transfer is the first step of an efficient two-step exciton dissociation process and may also be used to preferentially transport excitons to the heterointerface, where efficient exciton dissociation may occur. However, FRET also competes with charge transfer at the heterointerface turning it in a potential loss mechanism. An energy cascade comprising both energy transfer and charge transfer may aid in separating charges and is briefly discussed. Considering the extent to which the photo-electron conversion efficiency is governed by energy transfer, optimisation of this process offers the prospect of improved organic photovoltaic performance and thus aids in realising the potential of organic solar cells.

Efficient algorithms for the simulation of non-adiabatic electron transfer in complex molecular systems: application to DNA.

PubMed

Kubař, Tomáš; Elstner, Marcus

2013-04-28

In this work, a fragment-orbital density functional theory-based method is combined with two different non-adiabatic schemes for the propagation of the electronic degrees of freedom. This allows us to perform unbiased simulations of electron transfer processes in complex media, and the computational scheme is applied to the transfer of a hole in solvated DNA. It turns out that the mean-field approach, where the wave function of the hole is driven into a superposition of adiabatic states, leads to over-delocalization of the hole charge. This problem is avoided using a surface hopping scheme, resulting in a smaller rate of hole transfer. The method is highly efficient due to the on-the-fly computation of the coarse-grained DFT Hamiltonian for the nucleobases, which is coupled to the environment using a QM/MM approach. The computational efficiency and partial parallel character of the methodology make it possible to simulate electron transfer in systems of relevant biochemical size on a nanosecond time scale. Since standard non-polarizable force fields are applied in the molecular-mechanics part of the calculation, a simple scaling scheme was introduced into the electrostatic potential in order to simulate the effect of electronic polarization. It is shown that electronic polarization has an important effect on the features of charge transfer. The methodology is applied to two kinds of DNA sequences, illustrating the features of transfer along a flat energy landscape as well as over an energy barrier. The performance and relative merit of the mean-field scheme and the surface hopping for this application are discussed.

Spectrometry of linear energy transfer and dosimetry measurements onboard spacecrafts and aircrafts

NASA Astrophysics Data System (ADS)

Spurný, F.; Ploc, O.; Jadrníčková, I.

2009-01-01

There are only a few methods of dosimetry which can estimate the contribution of different particles to onboard spacecraft and/or aircraft exposure. This contribution describes an attempt to estimate the contribution of different components to the exposure level using MDU-Liulin energy deposition spectrometer and thermoluminescent detectors (TLD’s), in combination with a spectrometer of linear energy transfer (LET) based on track etch detectors. This equipment was exposed onboard: the International Space Station for a long period and two shorter shuttle missions and a commercial subsonic aircraft for several long-term monitoring periods from 2001 to 2006. The data obtained are analyzed from several points of view and the obtained results are presented, analyzed, and discussed.

Ab initio study of charge transfer between lithium and aromatic hydrocarbons. Can the results be directly transferred to the lithium-graphene interaction?

PubMed

Sadlej-Sosnowska, N

2014-08-28

We have used electronic density calculations to study neutral complexes of Li with aromatic hydrocarbons. The charge transferred between a Li atom and benzene, coronene, circumcoronene, and circumcircumcoronene has been studied by ab initio methods (at the HF and MP2 level). Toward this aim, the method of integrating electron density in two cuboid fragments of space was applied. One of the fragments was constructed so that it enclosed the bulk of the electron density of lithium; the second, the bulk of the electron density of hydrocarbon. It was found that for each complex two conformations were identified: the most stable with a greater vertical Li-hydrocarbon distance, on the order of 2.5 Å, and another of higher energy with a corresponding distance less than 2 Å. In all cases the transfer of a fractional number, 0.1-0.3 electrons, between Li and hydrocarbon was found; however, the direction of the transfer was not the same in all complexes investigated. The structures of complexes of the first configuration could be represented as Li(σ-)···AH(σ+), whereas the opposite direction of charge transfer was found for complexes of the second configuration, with higher energy. The directions of the dipole moments in the complexes supported these conclusions because they directly measure the redistribution of electron density in a complex with respect to substrates.

Energy transfer of highly vibrationally excited naphthalene: collisions with CHF3, CF4, and Kr.

PubMed

Chen Hsu, Hsu; Tsai, Ming-Tsang; Dyakov, Yuri A; Ni, Chi-Kung

2011-08-07

Energy transfer of highly vibrationally excited naphthalene in the triplet state in collisions with CHF(3), CF(4), and Kr was studied using a crossed-beam apparatus along with time-sliced velocity map ion imaging techniques. Highly vibrationally excited naphthalene (2.0 eV vibrational energy) was formed via the rapid intersystem crossing of naphthalene initially excited to the S(2) state by 266 nm photons. The shapes of the collisional energy-transfer probability density functions were measured directly from the scattering results of highly vibrationally excited naphthalene. In comparison to Kr atoms, the energy transfer in collisions between CHF(3) and naphthalene shows more forward scatterings, larger cross section for vibrational to translational (V → T) energy transfer, smaller cross section for translational to vibrational and rotational (T → VR) energy transfer, and more energy transferred from vibration to translation, especially in the range -ΔE(d) = -100 to -800 cm(-1). On the other hand, the difference of energy transfer properties between collisional partners Kr and CF(4) is small. The enhancement of the V → T energy transfer in collisions with CHF(3) is attributed to the large attractive interaction between naphthalene and CHF(3) (1-3 kcal/mol).

Rotational and vibrational nonequilibrium effects in rarefied, hypersonic flow

NASA Technical Reports Server (NTRS)

Boyd, Iain D.

1989-01-01

Results are reported for an investigation into the methods by which energy transfer is calculated in the Direct Simulation Monte Carlo method. Description is made of a recently developed energy exchange model that deals with the translational and rotational modes. A new model for simulating the transfer of energy between the translational and vibrational modes is also explained. This model allows the vibrational relaxation time to follow the temperature dependence predicted by the Landau-Teller theory at moderate temperatures. For temperatures in excess of about 8000K the vibrational model is extended to include an empirical result for the relaxation time. The effect of introducing these temperature dependent collision numbers into the DSMC technique is assessed by making calculations representative of the stagnation streamline of a hypersonic space vehicle. Both thermal and chemical nonequilibrium effects are included while the flow conditions have been chosen such that ionization and radiation may be neglected. The introduction of these new models is found to significantly affect the degree of thermal nonequilibrium observed in the flowfield. Larger, and more widely ranging, differences in the results obtained with the different energy exchange probabilities are found when a significant amount of internal energy is included in the calculation of chemical nonequilibrium.

Rotational Energy Transfer of N2 Determined Using a New Ab Initio Potential Energy Surface

NASA Technical Reports Server (NTRS)

Huo, Winifred M.; Stallcop, James R.; Partridge, Harry; Langhoff, Stephen R. (Technical Monitor)

1997-01-01

A new N2-N2 rigid-rotor surface has been determined using extensive Ab Initio quantum chemistry calculations together with recent experimental data for the second virial coefficient. Rotational energy transfer is studied using the new potential energy surface (PES) employing the close coupling method below 200 cm(exp -1) and coupled state approximation above that. Comparing with a previous calculation based on the PES of van der Avoird et al.,3 it is found that the new PES generally gives larger cross sections for large (delta)J transitions, but for small (delta)J transitions the cross sections are either comparable or smaller. Correlation between the differences in the cross sections and the two PES will be attempted. The computed cross sections will also be compared with available experimental data.

Dynamics of the diffusive DM-DE interaction – Dynamical system approach

DOE Office of Scientific and Technical Information (OSTI.GOV)

Haba, Zbigniew; Stachowski, Aleksander; Szydłowski, Marek, E-mail: zhab@ift.uni.wroc.pl, E-mail: aleksander.stachowski@uj.edu.pl, E-mail: marek.szydlowski@uj.edu.pl

We discuss dynamics of a model of an energy transfer between dark energy (DE) and dark matter (DM) . The energy transfer is determined by a non-conservation law resulting from a diffusion of dark matter in an environment of dark energy. The relativistic invariance defines the diffusion in a unique way. The system can contain baryonic matter and radiation which do not interact with the dark sector. We treat the Friedman equation and the conservation laws as a closed dynamical system. The dynamics of the model is examined using the dynamical systems methods for demonstration how solutions depend on initialmore » conditions. We also fit the model parameters using astronomical observation: SNIa, H ( z ), BAO and Alcock-Paczynski test. We show that the model with diffuse DM-DE is consistent with the data.« less

Energy transfer from InGaN quantum wells to Au nanoclusters via optical waveguiding.

PubMed

Shu, G W; Lin, C C; Lin, H T; Lin, T N; Shen, J L; Chiu, C H; Li, Z Y; Kuo, H C; Lin, C C; Wang, S C; Lin, C A J; Chang, W H

2011-03-14

We present the first observation of resonance energy transfer from InGaN quantum wells to Au nanoclusters via optical waveguiding. Steady-state and time-resolved photoluminescence measurements provide conclusive evidence of resonance energy transfer and obtain an optimum transfer efficiency of ~72%. A set of rate equations is successfully used to model the kinetics of resonance energy transfer.

From Förster resonance energy transfer to coherent resonance energy transfer and back

NASA Astrophysics Data System (ADS)

Clegg, Robert M.; Sener, Melih; Govindjee, .

2010-02-01

Photosynthesis converts solar energy into chemical energy. It provides food and oxygen; and, in the future, it could directly provide bioenergy or renewable energy sources, such as bio-alcohol or hydrogen. To exploit such a highly efficient capture of energy requires an understanding of the fundamental physics. The process is initiated by photon absorption, followed by highly efficient and extremely rapid transfer and trapping of the excitation energy. We first review early fluorescence experiments on in vivo energy transfer, which were undertaken to understand the mechanism of such efficient energy capture. A historical synopsis is given of experiments and interpretations by others that dealt with the question of how energy is transferred from the original location of photon absorption in the photosynthetic antenna system into the reaction centers, where it is converted into useful chemical energy. We conclude by examining the physical basis of some current models concerning the roles of coherent excitons and incoherent hopping in the exceptionally efficient transfer of energy into the reaction center.

Two-dimensional HID light source radiative transfer using discrete ordinates method

NASA Astrophysics Data System (ADS)

Ghrib, Basma; Bouaoun, Mohamed; Elloumi, Hatem

2016-08-01

This paper shows the implementation of the Discrete Ordinates Method for handling radiation problems in High Intensity Discharge (HID) lamps. Therefore, we start with presenting this rigorous method for treatment of radiation transfer in a two-dimensional, axisymmetric HID lamp. Furthermore, the finite volume method is used for the spatial discretization of the Radiative Transfer Equation. The atom and electron densities were calculated using temperature profiles established by a 2D semi-implicit finite-element scheme for the solution of conservation equations relative to energy, momentum, and mass. Spectral intensities as a function of position and direction are first calculated, and then axial and radial radiative fluxes are evaluated as well as the net emission coefficient. The results are given for a HID mercury lamp on a line-by-line basis. A particular attention is paid on the 253.7 nm resonance and 546.1 nm green lines.

Gold nanoclusters-based chemiluminescence resonance energy transfer method for sensitive and label-free detection of trypsin.

PubMed

You, Xiaoying; Li, Yinhuan; Li, Baoping; Ma, Jie

2016-01-15

A chemiluminescence resonance energy transfer (CRET) platform was developed for sensitive and label-free detection of protease by using trypsin as a model analyte. In this CRET platform, bis(2,4,6-trichlorophenyl)oxalate-hydrogen peroxide chemiluminescence (CL) reaction was utilized as an energy donor and bovine serum albumin (BSA)-stabilized gold nanoclusters (Au NCs) as an energy acceptor. The BSA-stabilized Au NCs triggered the CRET phenomenon by accepting the energy from TCPO-H2O2 CL reaction, thus producing intense CL. In the presence of trypsin, the protein template of BSA-stabilized Au NCs was digested, which frustrated the energy transfer efficiency between the CL donor and the BSA-stabilized Au NCs, leading to a significant decrease in the CL signal. The decreased CL signal was proportional to the logarithm of trypsin concentration in the range of 0.01-50.0µg mL(-1). The detection limit for trypsin was 9ng mL(-)(1) and the relative standard deviations were lesser than 3% (n=11). This Au NCs-based CRET platform was successfully applied to the determination of trypsin in human urine samples, demonstrating its potential application in clinical diagnosis. Copyright © 2015 Elsevier B.V. All rights reserved.

Investigation of the interwire energy transfer of elastic guided waves inside prestressed cables.

PubMed

Treyssède, Fabien

2016-07-01

Elastic guided waves are of interest for the non-destructive evaluation of cables. Cables are most often multi-wire structures, and understanding wave propagation requires numerical models accounting for the helical geometry of individual wires, the interwire contact mechanisms and the effects of prestress. In this paper, a modal approach based on a so-called semi-analytical finite element method and taking advantage of a biorthogonality relation is proposed in order to calculate the forced response under excitation of a cable, multi-wired, twisted, and prestressed. The main goal of this paper is to investigate how the energy transfers from a given wire, directly excited, to the other wires in order to identify some localization of energy inside the active wire as the waves propagate along the waveguide. The power flow of the excited field is theoretically derived and an energy transfer parameter is proposed to evaluate the level of energy localization inside a given wire. Numerical results obtained for different polarizations of excitation, central and peripheral, highlight how the energy may localize, spread, or strongly change in the cross-section as waves travel along the axis. In particular, a compressional mode localized inside the central wire is found, with little dispersion and significant excitability.

Coupling the Multizone Airflow and Contaminant Transport Software CONTAM with EnergyPlus Using Co-Simulation.

PubMed

Dols, W Stuart; Emmerich, Steven J; Polidoro, Brian J

2016-08-01

Building modelers need simulation tools capable of simultaneously considering building energy use, airflow and indoor air quality (IAQ) to design and evaluate the ability of buildings and their systems to meet today's demanding energy efficiency and IAQ performance requirements. CONTAM is a widely-used multizone building airflow and contaminant transport simulation tool that requires indoor temperatures as input values. EnergyPlus is a prominent whole-building energy simulation program capable of performing heat transfer calculations that require interzone and infiltration airflows as input values. On their own, each tool is limited in its ability to account for thermal processes upon which building airflow may be significantly dependent and vice versa. This paper describes the initial phase of coupling of CONTAM with EnergyPlus to capture the interdependencies between airflow and heat transfer using co-simulation that allows for sharing of data between independently executing simulation tools. The coupling is accomplished based on the Functional Mock-up Interface (FMI) for Co-simulation specification that provides for integration between independently developed tools. A three-zone combined heat transfer/airflow analytical BESTEST case was simulated to verify the co-simulation is functioning as expected, and an investigation of a two-zone, natural ventilation case designed to challenge the coupled thermal/airflow solution methods was performed.

Exciton size and quantum transport in nanoplatelets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pelzer, Kenley M., E-mail: kpelzer@anl.gov; Gray, Stephen K.; Darling, Seth B.

2015-12-14

Two-dimensional nanoplatelets (NPLs) are an exciting class of materials with promising optical and energy transport properties. The possibility of efficient energy transport between nanoplatelets raises questions regarding the nature of energy transfer in these thin, laterally extended systems. A challenge in understanding exciton transport is the uncertainty regarding the size of the exciton. Depending on the material and defects in the nanoplatelet, an exciton could plausibly extend over an entire plate or localize to a small region. The variation in possible exciton sizes raises the question how exciton size impacts the efficiency of transport between nanoplatelet structures. Here, we exploremore » this issue using a quantum master equation approach. This method goes beyond the assumptions of Förster theory to allow for quantum mechanical effects that could increase energy transfer efficiency. The model is extremely flexible in describing different systems, allowing us to test the effect of varying the spatial extent of the exciton. We first discuss qualitative aspects of the relationship between exciton size and transport and then conduct simulations of exciton transport between NPLs for a range of exciton sizes and environmental conditions. Our results reveal that exciton size has a strong effect on energy transfer efficiency and suggest that manipulation of exciton size may be useful in designing NPLs for energy transport.« less

Exciton size and quantum transport in nanoplatelets.

PubMed

Pelzer, Kenley M; Darling, Seth B; Gray, Stephen K; Schaller, Richard D

2015-12-14

Two-dimensional nanoplatelets (NPLs) are an exciting class of materials with promising optical and energy transport properties. The possibility of efficient energy transport between nanoplatelets raises questions regarding the nature of energy transfer in these thin, laterally extended systems. A challenge in understanding exciton transport is the uncertainty regarding the size of the exciton. Depending on the material and defects in the nanoplatelet, an exciton could plausibly extend over an entire plate or localize to a small region. The variation in possible exciton sizes raises the question how exciton size impacts the efficiency of transport between nanoplatelet structures. Here, we explore this issue using a quantum master equation approach. This method goes beyond the assumptions of Förster theory to allow for quantum mechanical effects that could increase energy transfer efficiency. The model is extremely flexible in describing different systems, allowing us to test the effect of varying the spatial extent of the exciton. We first discuss qualitative aspects of the relationship between exciton size and transport and then conduct simulations of exciton transport between NPLs for a range of exciton sizes and environmental conditions. Our results reveal that exciton size has a strong effect on energy transfer efficiency and suggest that manipulation of exciton size may be useful in designing NPLs for energy transport.

Intramolecular energy transfer and the driving mechanisms for large-amplitude collective motions of clusters

NASA Astrophysics Data System (ADS)

Yanao, Tomohiro; Koon, Wang Sang; Marsden, Jerrold E.

2009-04-01

This paper uncovers novel and specific dynamical mechanisms that initiate large-amplitude collective motions in polyatomic molecules. These mechanisms are understood in terms of intramolecular energy transfer between modes and driving forces. Structural transition dynamics of a six-atom cluster between a symmetric and an elongated isomer is highlighted as an illustrative example of what is a general message. First, we introduce a general method of hyperspherical mode analysis to analyze the energy transfer among internal modes of polyatomic molecules. In this method, the (3n-6) internal modes of an n-atom molecule are classified generally into three coarse level gyration-radius modes, three fine level twisting modes, and (3n-12) fine level shearing modes. We show that a large amount of kinetic energy flows into the gyration-radius modes when the cluster undergoes structural transitions by changing its mass distribution. Based on this fact, we construct a reactive mode as a linear combination of the three gyration-radius modes. It is shown that before the reactive mode acquires a large amount of kinetic energy, activation or inactivation of the twisting modes, depending on the geometry of the isomer, plays crucial roles for the onset of a structural transition. Specifically, in a symmetric isomer with a spherical mass distribution, activation of specific twisting modes drives the structural transition into an elongated isomer by inducing a strong internal centrifugal force, which has the effect of elongating the mass distribution of the system. On the other hand, in an elongated isomer, inactivation of specific twisting modes initiates the structural transition into a symmetric isomer with lower potential energy by suppressing the elongation effect of the internal centrifugal force and making the effects of the potential force dominant. This driving mechanism for reactions as well as the present method of hyperspherical mode analysis should be widely applicable to molecular reactions in which a system changes its overall mass distribution in a significant way.

Excitation energy transfer in europium chelate with doxycycline in the presence of a second ligand in micellar solutions of nonionic surfactants

NASA Astrophysics Data System (ADS)

Smirnova, T. D.; Shtykov, S. N.; Kochubei, V. I.; Khryachkova, E. S.

2011-01-01

The complexation of Eu3+ with doxycycline (DC) antibiotic in the presence of several second ligands and surfactant micelles of different types is studied by the spectrophotometric and luminescence methods. It is found that the efficiency of excitation energy transfer in Eu3+-DC chelate depends on the nature of the second ligand and surfactant micelles. Using thenoyltrifluoroacetone (TTA) as an example, it is shown that the second ligand additionally sensitizes the europium fluorescence, and the possibility of intermediate sensitization of DC and then of europium is shown by the example of 1,10-phenanthroline. In all cases, the excitation energy transfer efficiency was increased due to the so-called antenna effect. The decay kinetics of the sensitized fluorescence of the binary and mixed-ligand chelates in aqueous and micellar solutions of nonionic surfactants is studied and the relative quantum yields and lifetimes of fluorescence are determined.

Theoretical studies on effective metal-to-ligand charge transfer characteristics of novel ruthenium dyes for dye sensitized solar cells.

PubMed

Wang, Huei-Tang; Taufany, Fadlilatul; Nachimuthu, Santhanamoorthi; Jiang, Jyh-Chiang

2014-05-01

The development of ruthenium dye-sensitizers with highly effective metal-to-ligand charge transfer (MLCT) characteristics and narrowed transition energy gaps are essential for the new generation of dye-sensitized solar cells. Here, we designed a novel anchoring ligand by inserting the cyanovinyl-branches inside the anchoring ligands of selected highly efficient dye-sensitizers and studied their intrinsic optical properties using theoretical methods. Our calculated results show that the designed ruthenium dyes provide good performances as sensitizers compared to the selected efficient dyes, because of their red-shift in the UV-visible absorption spectra with an increase in the absorption intensity, smaller energy gaps and thereby enhancing MLCT transitions. We found that, the designed anchoring ligand acts as an efficient "electron-acceptor" which boosts electron-transfer from a -NCS ligand to this ligand via a Ru-bridge, thus providing a way to lower the transition energy gap and enhance the MLCT transitions.

Helicase Stepping Investigated with One-Nucleotide Resolution Fluorescence Resonance Energy Transfer

NASA Astrophysics Data System (ADS)

Lin, Wenxia; Ma, Jianbing; Nong, Daguan; Xu, Chunhua; Zhang, Bo; Li, Jinghua; Jia, Qi; Dou, Shuoxing; Ye, Fangfu; Xi, Xuguang; Lu, Ying; Li, Ming

2017-09-01

Single-molecule Förster resonance energy transfer is widely applied to study helicases by detecting distance changes between a pair of dyes anchored to overhangs of a forked DNA. However, it has been lacking single-base pair (1-bp) resolution required for revealing stepping kinetics of helicases. We designed a nanotensioner in which a short DNA is bent to exert force on the overhangs, just as in optical or magnetic tweezers. The strategy improved the resolution of Förster resonance energy transfer to 0.5 bp, high enough to uncover differences in DNA unwinding by yeast Pif1 and E. coli RecQ whose unwinding behaviors cannot be differentiated by currently practiced methods. We found that Pif1 exhibits 1-bp-stepping kinetics, while RecQ breaks 1 bp at a time but sequesters the nascent nucleotides and releases them randomly. The high-resolution data allowed us to propose a three-parameter model to quantitatively interpret the apparently different unwinding behaviors of the two helicases which belong to two superfamilies.

Numerical Modeling of Saturated Boiling in a Heated Tube

NASA Technical Reports Server (NTRS)

Majumdar, Alok; LeClair, Andre; Hartwig, Jason

2017-01-01

This paper describes a mathematical formulation and numerical solution of boiling in a heated tube. The mathematical formulation involves a discretization of the tube into a flow network consisting of fluid nodes and branches and a thermal network consisting of solid nodes and conductors. In the fluid network, the mass, momentum and energy conservation equations are solved and in the thermal network, the energy conservation equation of solids is solved. A pressure-based, finite-volume formulation has been used to solve the equations in the fluid network. The system of equations is solved by a hybrid numerical scheme which solves the mass and momentum conservation equations by a simultaneous Newton-Raphson method and the energy conservation equation by a successive substitution method. The fluid network and thermal network are coupled through heat transfer between the solid and fluid nodes which is computed by Chen's correlation of saturated boiling heat transfer. The computer model is developed using the Generalized Fluid System Simulation Program and the numerical predictions are compared with test data.

FRET Sensor for Erythrosine Dye Based on Organic Nanoparticles: Application to Analysis of Food Stuff.

PubMed

Mahajan, Prasad G; Bhopate, Dhanaji P; Kolekar, Govind B; Patil, Shivajirao R

2016-07-01

An aqueous suspension of fluorescent nanoparticles (PHNNPs) of naphthol based fluorescent organic compound 1-[(Z)-(2-phenylhydrazinylidene) methyl] naphthalene -2-ol (PHN) were prepared using reprecipitation method shows bathochromically shifted aggregation induced enhanced emission (AIEE) in the spectral region where erythrosine (ETS) food dye absorbs strongly. The average size of 72.6 nm of aqueous suspension of PHNNPs obtained by Dynamic light scattering results shows a narrow particle size distribution. The negative zeta potential of nano probe (-22.6 mV) responsible to adsorb oppositely charged analyte on its surface and further permit to bind nano probe and analyte within the close distance proximity required for efficient fluorescence resonance energy transfer (FRET) to take place from donor (PHNNPs) to acceptor (ETS). Systematic FRET experiments performed by measuring fluorescence quenching of PHNNPs with successive addition of ETS solution exploited the use of the PHNNPs as a novel nano probe for the detection of ETS in aqueous solution with extremely lower limit of detection equal to 3.6 nM (3.1 ng/mL). The estimation of photo kinetic and thermodynamic parameters such as quenching rate constant, enthalpy change (∆H), Gibbs free energy change (∆G) and entropy change (∆S) was obtained by the quenching results obtained at different constant temperatures which were found to fit the well-known Stern-Volmer relation. The mechanism of binding and fluorescence quenching of PHNNPs by ETS food dye is proposed on the basis of results obtained in photophysical studies, thermodynamic parameter, energy transfer efficiency, critical energy transfer distance (R0) and distance of approach between donor-acceptor molecules (r). The proposed FRET method based on fluorescence quenching of PHNNPs was successfully applied to develop an analytical method for estimation of ETS from food stuffs without interference of other complex ingredients. Graphical Abstract A fluorescent organic nanoprobe developed for the detection of erythrosine (ETS) food dye in aqueous medium based on fluorescence resonance energy transfer (FRET). The FRET process between donor (nanoparticles) and acceptor (ETS dye) arises due to oppositely charge attraction through hydrophobic interactions. The proposed method was successfully applied to quantitative determination of ETS dye in food stuff sample collected from local market.

Efficient fluorescence energy transfer system between CdTe-doped silica nanoparticles and gold nanoparticles for turn-on fluorescence detection of melamine.

PubMed

Gao, Feng; Ye, Qingqing; Cui, Peng; Zhang, Lu

2012-05-09

We here report an efficient and enhanced fluorescence energy transfer system between confined quantum dots (QDs) by entrapping CdTe into the mesoporous silica shell (CdTe@SiO₂) as donors and gold nanoparticles (AuNPs) as acceptors. At pH 6.50, the CdTe@SiO₂-AuNPs assemblies coalesce to form larger clusters due to charge neutralization, leading to the fluorescence quenching of CdTe@SiO₂ as a result of energy transfer. As compared with the energy transfer system between unconfined CdTe and AuNPs, the maximum fluorescence quenching efficiency of the proposed system is improved by about 27.0%, and the quenching constant, K(sv), is increased by about 2.4-fold. The enhanced quenching effect largely turns off the fluorescence of CdTe@SiO₂ and provides an optimal "off-state" for sensitive "turn-on" assay. In the present study, upon addition of melamine, the weak fluorescence system of CdTe@SiO₂-AuNPs is enhanced due to the strong interactions between the amino group of melamine and the gold nanoparticles via covalent bond, leading to the release of AuNPs from the surfaces of CdTe@SiO₂; thus, its fluorescence is restored. A "turn-on" fluorimetric method for the detection of melamine is proposed based on the restored fluorescence of the system. Under the optimal conditions, the fluorescence enhanced efficiency shows a linear function against the melamine concentrations ranging from 7.5 × 10⁻⁹ to 3.5 × 10⁻⁷ M (i.e., 1.0-44 ppb). The analytical sensitivity is improved by about 50%, and the detection limit is decreased by 5.0-fold, as compared with the analytical results using the CdTe-AuNPs system. Moreover, the proposed method was successfully applied to the determination of melamine in real samples with excellent recoveries in the range from 97.4 to 104.1%. Such a fluorescence energy transfer system between confined QDs and AuNPs may pave a new way for designing chemo/biosensing.

Dexter energy transfer pathways

PubMed Central

Skourtis, Spiros S.; Liu, Chaoren; Antoniou, Panayiotis; Virshup, Aaron M.; Beratan, David N.

2016-01-01

Energy transfer with an associated spin change of the donor and acceptor, Dexter energy transfer, is critically important in solar energy harvesting assemblies, damage protection schemes of photobiology, and organometallic opto-electronic materials. Dexter transfer between chemically linked donors and acceptors is bridge mediated, presenting an enticing analogy with bridge-mediated electron and hole transfer. However, Dexter coupling pathways must convey both an electron and a hole from donor to acceptor, and this adds considerable richness to the mediation process. We dissect the bridge-mediated Dexter coupling mechanisms and formulate a theory for triplet energy transfer coupling pathways. Virtual donor–acceptor charge-transfer exciton intermediates dominate at shorter distances or higher tunneling energy gaps, whereas virtual intermediates with an electron and a hole both on the bridge (virtual bridge excitons) dominate for longer distances or lower energy gaps. The effects of virtual bridge excitons were neglected in earlier treatments. The two-particle pathway framework developed here shows how Dexter energy-transfer rates depend on donor, bridge, and acceptor energetics, as well as on orbital symmetry and quantum interference among pathways. PMID:27382185

Dexter energy transfer pathways.

PubMed

Skourtis, Spiros S; Liu, Chaoren; Antoniou, Panayiotis; Virshup, Aaron M; Beratan, David N

2016-07-19

Energy transfer with an associated spin change of the donor and acceptor, Dexter energy transfer, is critically important in solar energy harvesting assemblies, damage protection schemes of photobiology, and organometallic opto-electronic materials. Dexter transfer between chemically linked donors and acceptors is bridge mediated, presenting an enticing analogy with bridge-mediated electron and hole transfer. However, Dexter coupling pathways must convey both an electron and a hole from donor to acceptor, and this adds considerable richness to the mediation process. We dissect the bridge-mediated Dexter coupling mechanisms and formulate a theory for triplet energy transfer coupling pathways. Virtual donor-acceptor charge-transfer exciton intermediates dominate at shorter distances or higher tunneling energy gaps, whereas virtual intermediates with an electron and a hole both on the bridge (virtual bridge excitons) dominate for longer distances or lower energy gaps. The effects of virtual bridge excitons were neglected in earlier treatments. The two-particle pathway framework developed here shows how Dexter energy-transfer rates depend on donor, bridge, and acceptor energetics, as well as on orbital symmetry and quantum interference among pathways.

Electron scattering by molecules. II - Experimental methods and data

NASA Technical Reports Server (NTRS)

Trajmar, S.; Chutjian, A.; Register, D. F.

1983-01-01

Experimental techniques for measuring electron-molecule collision cross sections are briefly summarized. A survey of the available experimental cross section data is presented. The emphasis here is on elastic scattering, rotational, vibrational and electronic excitations, total electron scattering, and momentum transfer in the few eV to few hundred eV impact energy range. Reference is made to works concerned with high energy electron scattering, innershell and multi-electron excitations, conicidence methods and electron scattering in laser fields.

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

PubMed

Fidler, Andrew F; Singh, Ved P; Long, Phillip D; Dahlberg, Peter D; Engel, Gregory S

2013-10-21

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.

Organic Solar Cells: Understanding the Role of Förster Resonance Energy Transfer

PubMed Central

Feron, Krishna; Belcher, Warwick J.; Fell, Christopher J.; Dastoor, Paul C.

2012-01-01

Organic solar cells have the potential to become a low-cost sustainable energy source. Understanding the photoconversion mechanism is key to the design of efficient organic solar cells. In this review, we discuss the processes involved in the photo-electron conversion mechanism, which may be subdivided into exciton harvesting, exciton transport, exciton dissociation, charge transport and extraction stages. In particular, we focus on the role of energy transfer as described by Förster resonance energy transfer (FRET) theory in the photoconversion mechanism. FRET plays a major role in exciton transport, harvesting and dissociation. The spectral absorption range of organic solar cells may be extended using sensitizers that efficiently transfer absorbed energy to the photoactive materials. The limitations of Förster theory to accurately calculate energy transfer rates are discussed. Energy transfer is the first step of an efficient two-step exciton dissociation process and may also be used to preferentially transport excitons to the heterointerface, where efficient exciton dissociation may occur. However, FRET also competes with charge transfer at the heterointerface turning it in a potential loss mechanism. An energy cascade comprising both energy transfer and charge transfer may aid in separating charges and is briefly discussed. Considering the extent to which the photo-electron conversion efficiency is governed by energy transfer, optimisation of this process offers the prospect of improved organic photovoltaic performance and thus aids in realising the potential of organic solar cells. PMID:23235328

Direct Fluorescence Detection of Allele-Specific PCR Products Using Novel Energy-Transfer Labeled Primers.

PubMed

Winn-Deen

1998-12-01

Background: Currently analysis of point mutations can be done by allele-specific polymerase chain reaction (PCR) followed by gel analysis or by gene-specific PCR followed by hybridization with an allele-specific probe. Both of these mutation detection methods require post-PCR laboratory time and run the risk of contaminating subsequent experiments with the PCR product liberated during the detection step. The author has combined the PCR amplification and detection steps into a single procedure suitable for closed-tube analysis. Methods and Results: Allele-specific PCR primers were designed as Sunrise energy-transfer primers and contained a 3' terminal mismatch to distinguish between normal and mutant DNA. Cloned normal (W64) and mutant (R64) templates of the beta3-adrenergic receptor gene were tested to verify amplification specificity and yield. A no-target negative control was also run with each reaction. After PCR, each reaction was tested for fluorescence yield by measuring fluorescence on a spectrofluorimeter or fluorescent microtitreplate reader. The cloned controls and 24 patient samples were tested for the W64R mutation by two methods. The direct fluorescence results with the Sunrise allele-specific PCR method gave comparable genotypes to those obtained with the PCR/ restriction digest/gel electrophoresis control method. No PCR artifacts were observed in the negative controls or in the PCR reactions run with the mismatched target. Conclusions: The results of this pilot study indicate good PCR product and fluorescence yield from allele-specific energy-transfer labeled primers, and the capability of distinguishing between normal and mutant alleles based on fluorescence alone, without the need for restriction digestion, gel electrophoresis, or hybridization with an allele-specific probe.

Energy transfer dynamics in Light-Harvesting Dendrimers

NASA Astrophysics Data System (ADS)

Melinger, Joseph S.; McMorrow, Dale; Kleiman, Valeria D.

2002-03-01

We explore energy transfer dynamics in light-harvesting phenylacetylene symmetric and asymmetric dendrimers. Femtosecond pump-probe spectroscopy is used to probe the ultrafast dynamics of electronic excitations in these dendrimers. The backbone of the macromolecule consists of branches of increasing conjugation length, creating an energy gradient, which funnels energy to an accepting perylene trap. In the case of the symmetric dendrimer (nanostar), the energy transfer efficiency is known to approach nearly unity, although the nature and timescale of the energy transfer process is still unknown. For the asymmetric dendrimers, energy transfer efficiencies are very high, with the possibility of more complex transfer processes. We experimentally monitor the transport of excitons through the light-harvesting dendrimer. The transients show a number of components, with timescales ranging from <300fs to several tens of picoseconds, revealing the complex photophysics taking place in these macromolecules. We interpret our results in terms of the Förster mechanism in which energy transfer occurs through dipole-dipole interactions.

Electronic couplings and on-site energies for hole transfer in DNA: Systematic quantum mechanical/molecular dynamic study

NASA Astrophysics Data System (ADS)

Voityuk, Alexander A.

2008-03-01

The electron hole transfer (HT) properties of DNA are substantially affected by thermal fluctuations of the π stack structure. Depending on the mutual position of neighboring nucleobases, electronic coupling V may change by several orders of magnitude. In the present paper, we report the results of systematic QM/molecular dynamic (MD) calculations of the electronic couplings and on-site energies for the hole transfer. Based on 15ns MD trajectories for several DNA oligomers, we calculate the average coupling squares ⟨V2⟩ and the energies of basepair triplets XG +Y and XA +Y, where X, Y =G, A, T, and C. For each of the 32 systems, 15 000 conformations separated by 1ps are considered. The three-state generalized Mulliken-Hush method is used to derive electronic couplings for HT between neighboring basepairs. The adiabatic energies and dipole moment matrix elements are computed within the INDO/S method. We compare the rms values of V with the couplings estimated for the idealized B-DNA structure and show that in several important cases the couplings calculated for the idealized B-DNA structure are considerably underestimated. The rms values for intrastrand couplings G-G, A-A, G-A, and A-G are found to be similar, ˜0.07eV, while the interstrand couplings are quite different. The energies of hole states G+ and A+ in the stack depend on the nature of the neighboring pairs. The XG +Y are by 0.5eV more stable than XA +Y. The thermal fluctuations of the DNA structure facilitate the HT process from guanine to adenine. The tabulated couplings and on-site energies can be used as reference parameters in theoretical and computational studies of HT processes in DNA.

Evaluation of Solar Air Heater Performance with Artificial Rib Roughness over the Absorber Plate using Finite Element Modelling Analysis

NASA Astrophysics Data System (ADS)

Kumar, K. Ravi; Nikhil Varma, P.; Jagadeesh, N.; Sandeep, J. V.; Cheepu, Muralimohan; Venkateswarlu, D.; Srinivas, B.

2018-03-01

Among the different renewable energy resources, solar energy is widely used due to its quantitative intensity factor. Solar air heater is cheap, simple in design and has got wide range of applications. A modest solar air heater has a lower in heat transfer and thermal performance as it has heat transfer coefficient lower in between coated absorber plate and the carrier fluid. This low thermal performance can be reduced to a greater extent by introducing the artificially created roughness over the absorber plate of the solar heater. In the present study, the combination of various geometries and roughness’s on the absorber plate are reported. Methods have been developed and implemented in order to improve the rate of the heat transfer. A comparison is drawn among different geometries to select the most effective absorber plate roughness. For flow analysis k-ω SST model was used and the constant heat flux was taken as 1100 W/m2. The Reynolds number is varied in a range from 3000 to 20000. The variation of different parameters temperature, Nusselt number, turbulence kinetic energy and heat transfer coefficient with Reynolds number were examined and discussed.

An analytical solution for modeling thermal energy transfer in a confined aquifer system

NASA Astrophysics Data System (ADS)

Shaw-Yang, Yang; Hund-der, Yeh

2008-12-01

A mathematical model is developed for simulating the thermal energy transfer in a confined aquifer with different geological properties in the underlying and overlying rocks. The solutions for temperature distributions in the aquifer, underlying rock, and overlying rock are derived by the Laplace transforms and their corresponding time-domain solutions are evaluated by the modified Crump method. Field data adopted from the literature are used as examples to demonstrate the applicability of the solutions in modeling the heat transfer in an aquifer thermal energy storage (ATES) system. The results show that the aquifer temperature increases with time, injection flow rate, and water temperature. However, the temperature decreases with increasing radial and vertical distances. The heat transfer in the rocks is slow and has an effect on the aquifer temperature only after a long period of injection time. The influence distance depends on the aquifer physical and thermal properties, injection flow rate, and injected water temperature. A larger value of thermal diffusivity or injection flow rate will result in a longer influence distance. The present solution can be used as a tool for designing the heat injection facilities for an ATES system.

Excited State Charge Transfer reaction with dual emission from 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile: Spectral measurement and theoretical density functional theory calculation

NASA Astrophysics Data System (ADS)

Jana, Sankar; Dalapati, Sasanka; Ghosh, Shalini; Kar, Samiran; Guchhait, Nikhil

2011-07-01

The excited state intramolecular charge transfer process in donor-chromophore-acceptor system 5-(4-dimethylamino-phenyl)-penta-2,4-dienenitrile (DMAPPDN) has been investigated by steady state absorption and emission spectroscopy in combination with Density Functional Theory (DFT) calculations. This flexible donor acceptor molecule DMAPPDN shows dual fluorescence corresponding to emission from locally excited and charge transfer state in polar solvent. Large solvatochromic emission shift, effect of variation of pH and HOMO-LUMO molecular orbital pictures support excited state intramolecular charge transfer process. The experimental findings have been correlated with the calculated structure and potential energy surfaces based on the Twisted Intramolecular Charge Transfer (TICT) model obtained at DFT level using B3LYP functional and 6-31+G( d, p) basis set. The theoretical potential energy surfaces for the excited states have been generated in vacuo and acetonitrile solvent using Time Dependent Density Functional Theory (TDDFT) and Time Dependent Density Functional Theory Polarized Continuum Model (TDDFT-PCM) method, respectively. All the theoretical results show well agreement with the experimental observations.

Density-based Energy Decomposition Analysis for Intermolecular Interactions with Variationally Determined Intermediate State Energies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Q.; Ayers, P.W.; Zhang, Y.

2009-10-28

The first purely density-based energy decomposition analysis (EDA) for intermolecular binding is developed within the density functional theory. The most important feature of this scheme is to variationally determine the frozen density energy, based on a constrained search formalism and implemented with the Wu-Yang algorithm [Q. Wu and W. Yang, J. Chem. Phys. 118, 2498 (2003) ]. This variational process dispenses with the Heitler-London antisymmetrization of wave functions used in most previous methods and calculates the electrostatic and Pauli repulsion energies together without any distortion of the frozen density, an important fact that enables a clean separation of these twomore » terms from the relaxation (i.e., polarization and charge transfer) terms. The new EDA also employs the constrained density functional theory approach [Q. Wu and T. Van Voorhis, Phys. Rev. A 72, 24502 (2005)] to separate out charge transfer effects. Because the charge transfer energy is based on the density flow in real space, it has a small basis set dependence. Applications of this decomposition to hydrogen bonding in the water dimer and the formamide dimer show that the frozen density energy dominates the binding in these systems, consistent with the noncovalent nature of the interactions. A more detailed examination reveals how the interplay of electrostatics and the Pauli repulsion determines the distance and angular dependence of these hydrogen bonds.« less

A novel polydopamine-based chemiluminescence resonance energy transfer method for microRNA detection coupling duplex-specific nuclease-aided target recycling strategy.

PubMed

Wang, Qian; Yin, Bin-Cheng; Ye, Bang-Ce

2016-06-15

MicroRNAs (miRNAs), functioning as oncogenes or tumor suppressors, play significant regulatory roles in regulating gene expression and become as biomarkers for disease diagnostics and therapeutics. In this work, we have coupled a polydopamine (PDA) nanosphere-assisted chemiluminescence resonance energy transfer (CRET) platform and a duplex-specific nuclease (DSN)-assisted signal amplification strategy to develop a novel method for specific miRNA detection. With the assistance of hemin, luminol, and H2O2, the horseradish peroxidase (HRP)-mimicking G-rich sequence in the sensing probe produces chemiluminescence, which is quickly quenched by the CRET effect between PDA as energy acceptor and excited luminol as energy donor. The target miRNA triggers DSN to partially degrade the sensing probe in the DNA-miRNA heteroduplex to repeatedly release G-quadruplex formed by G-rich sequence from PDA for the production of chemiluminescence. The method allows quantitative detection of target miRNA in the range of 80 pM-50 nM with a detection limit of 49.6 pM. The method also shows excellent specificity to discriminate single-base differences, and can accurately quantify miRNA in biological samples, with good agreement with the result from a commercial miRNA detection kit. The procedure requires no organic dyes or labels, and is a simple and cost-effective method for miRNA detection for early clinical diagnosis. Copyright © 2016 Elsevier B.V. All rights reserved.

Apparatus and method for pyroelectric power conversion

DOEpatents

Olsen, R.B.

1984-01-10

Apparatus and method for converting heat to electrical energy by the use of one or more capacitors having temperature dependent capacitance are disclosed. The capacitor is cycled between relatively high and relatively low temperatures by successive thermal contact with relatively high and relatively low temperature portions of a heat transfer medium having a temperature gradient therein. Upon heating of the capacitor, the capacitance thereof is reduced, so that a charge therein is caused to expand into associated external circuitry in which it is available to do electrical work. The capacitor is then cooled and recharged and the cycle is repeated. The electrical output of the capacitor results from the regenerative delivery of heat to and removal of heat from the capacitor by the heat transfer medium, and efficient conversion of heat to electric energy is thereby effected. 12 figs.

Application of fluorescence resonance energy transfer in protein studies

PubMed Central

Ma, Linlin; Yang, Fan; Zheng, Jie

2014-01-01

Since the physical process of fluorescence resonance energy transfer (FRET) was elucidated more than six decades ago, this peculiar fluorescence phenomenon has turned into a powerful tool for biomedical research due to its compatibility in scale with biological molecules as well as rapid developments in novel fluorophores and optical detection techniques. A wide variety of FRET approaches have been devised, each with its own advantages and drawbacks. Especially in the last decade or so, we are witnessing a flourish of FRET applications in biological investigations, many of which exemplify clever experimental design and rigorous analysis. Here we review the current stage of FRET methods development with the main focus on its applications in protein studies in biological systems, by summarizing the basic components of FRET techniques, most established quantification methods, as well as potential pitfalls, illustrated by example applications. PMID:25368432

Calibration of fluorescence resonance energy transfer in microscopy

DOEpatents

Youvan, Dougalas C.; Silva, Christopher M.; Bylina, Edward J.; Coleman, William J.; Dilworth, Michael R.; Yang, Mary M.

2003-12-09

Imaging hardware, software, calibrants, and methods are provided to visualize and quantitate the amount of Fluorescence Resonance Energy Transfer (FRET) occurring between donor and acceptor molecules in epifluorescence microscopy. The MicroFRET system compensates for overlap among donor, acceptor, and FRET spectra using well characterized fluorescent beads as standards in conjunction with radiometrically calibrated image processing techniques. The MicroFRET system also provides precisely machined epifluorescence cubes to maintain proper image registration as the sample is illuminated at the donor and acceptor excitation wavelengths. Algorithms are described that pseudocolor the image to display pixels exhibiting radiometrically-corrected fluorescence emission from the donor (blue), the acceptor (green) and FRET (red). The method is demonstrated on samples exhibiting FRET between genetically engineered derivatives of the Green Fluorescent Protein (GFP) bound to the surface of Ni chelating beads by histidine-tags.

Calibration of fluorescence resonance energy transfer in microscopy

DOEpatents

Youvan, Douglas C.; Silva, Christopher M.; Bylina, Edward J.; Coleman, William J.; Dilworth, Michael R.; Yang, Mary M.

2002-09-24

Imaging hardware, software, calibrants, and methods are provided to visualize and quantitate the amount of Fluorescence Resonance Energy Transfer (FRET) occurring between donor and acceptor molecules in epifluorescence microscopy. The MicroFRET system compensates for overlap among donor, acceptor, and FRET spectra using well characterized fluorescent beads as standards in conjunction with radiometrically calibrated image processing techniques. The MicroFRET system also provides precisely machined epifluorescence cubes to maintain proper image registration as the sample is illuminated at the donor and acceptor excitation wavelengths. Algorithms are described that pseudocolor the image to display pixels exhibiting radiometrically-corrected fluorescence emission from the donor (blue), the acceptor (green) and FRET (red). The method is demonstrated on samples exhibiting FRET between genetically engineered derivatives of the Green Fluorescent Protein (GFP) bound to the surface of Ni chelating beads by histidine-tags.

Solvent directed morphologies and enhanced luminescent properties of BaWO4:Tm3+,Dy3+ for white light emitting diodes

NASA Astrophysics Data System (ADS)

Wu, Hongyue; Yang, Junfeng; Wang, Xiaoxue; Gan, Shucai; Li, Linlin

2018-05-01

A series of Tm3+ and Dy3+ codoped BaWO4 phosphors with tunable shapes were controllably synthesized by a facile solvothermal method. The effects of ratio of ethylene glycol (EG) and water on the morphologies of BaWO4 structures are systematically studied. It was discovered that the reason for these morphological changes is based on the reaction speed of the kinetic control, which relates to the strong chelating abilities of ethylene glycol. And when the solvent is pure ethylene glycol, the peanut-like BaWO4:Dy3+ has the strongest emission intensity. Moreover, the emission color of the phosphors varied from blue (0.232, 0.180) to white (0.268, 0.250) by controlling Dy3+ ions content with a fixed Tm3+ concentration. The energy transfer mechanism was investigated in detail. With increasing the doped concentration of Dy3+ ions, the energy transfer efficiency of BaWO4:0.005Tm3+,yDy3+ increased gradually and reached as high as 63% when the Dy3+ doped concentration is 0.03. The critical distance RC calculated by the spectral overlap method is about 19.93 Å, and it is in good agreement with that obtained using the concentration quenching method (19.70 Å), indicating that the electric dipole-dipole interaction is the main energy transfer mechanism for BaWO4:Tm3+,Dy3+ phosphors.

Integrated analysis of energy transfers in elastic-wave turbulence.

PubMed

Yokoyama, Naoto; Takaoka, Masanori

2017-08-01

In elastic-wave turbulence, strong turbulence appears in small wave numbers while weak turbulence does in large wave numbers. Energy transfers in the coexistence of these turbulent states are numerically investigated in both the Fourier space and the real space. An analytical expression of a detailed energy balance reveals from which mode to which mode energy is transferred in the triad interaction. Stretching energy excited by external force is transferred nonlocally and intermittently to large wave numbers as the kinetic energy in the strong turbulence. In the weak turbulence, the resonant interactions according to the weak turbulence theory produce cascading net energy transfer to large wave numbers. Because the system's nonlinearity shows strong temporal intermittency, the energy transfers are investigated at active and moderate phases separately. The nonlocal interactions in the Fourier space are characterized by the intermittent bundles of fibrous structures in the real space.

Chemical and quantum simulation of electron transfer through a polypeptide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ungar, L.W.; Voth, G.A.; Newton, M.D.

1999-08-26

Quantum rate theory, molecular dynamics simulations, and semiempirical electronic structure calculations are used to fully investigate electron transfer mediated by a solvated polypeptide for the first time. Using a stationary-phase approximation, the nonadiabatic electron-transfer rate constant is calculated from the nuclear free energies and the electronic coupling between the initial and final states. The former are obtained from quantum path integral and classical molecular dynamics simulations; the latter are calculated using semiempirical electronic structure calculations and the generalized Mulliken-Hush method. Importantly, no parameters are fit to kinetic data. The simulated system consists of a solvated four-proline polypeptide with a tris(bipyridine)rutheniummore » donor group and an oxypentamminecobalt acceptor group. From the simulation data entropy and energy contributions to the free energies are distinguished. Quantum suppression of the barrier, including important solvent contributions, is demonstrated. Although free energy profiles along the reaction coordinate are nearly parabolic, pronounced departures from harmonic behavior are found for the separate energy and entropy functions. Harmonic models of the system are compared to simulation results in order to quantify anharmonic effects. Electronic structure calculations show that electronic coupling elements vary considerably with system conformation, even when the effective donor-acceptor separation remains roughly constant. The calculations indicate that electron transfer in a significant range of conformations linking the polypeptide to the acceptor may contribute to the overall rate constant. After correction for limitations of the solvent model, the simulations and calculations agree well with the experimental activation energy and Arrhenius prefactor.« less

Nonradiative inter- and intramolecular energy transfer from the aromatic donor anisole to a synthesized photoswitchable acceptor system.

PubMed

Bardhan, Munmun; Bhattacharya, Sudeshna; Misra, Tapas; Mukhopadhyay, Rupa; De, Asish; Chowdhury, Joydeep; Ganguly, Tapan

2010-02-01

We report steady state and time resolved fluorescence measurements on acetonitrile (ACN) solutions of the model compounds, energy donor anisole (A) and a photoswitchable acceptor N,N'-1,2-phenylene di-p-tosylamide (B) and the multichromophore (M) where A and B are connected by a spacer containing both rigid triple (acetylenic) and flexible methylene bonds. Both steady state and time correlated single photon counting measurements demonstrate that though intermolecular energy transfer, of Forster type, between the donor and acceptor moieties occurs with rate 10(8)s(-1) but when these two reacting components are linked by a spacer (multichromophore, M) the observed transfer rate ( approximately 10(11)s(-1)) enhances. This seemingly indicates that the imposition of the spacer by inserting a triple bond may facilitate in the propagation of electronic excitation energy through bond. The time resolved fluorescence measurements along with the theoretical predictions using Configuration interaction singles (CIS) method by using 6-31G (d,p) basis set, implemented in the Gaussian package indicate the formations of the two excited conformers of B. The experimental findings made from the steady state and time resolved fluorescence measurements demonstrate that, though two different isomeric species of the acceptor B are formed in the excited singlet states, the prevailing singlet-singlet nonradiative energy transfer route was found from the donor A to the relatively longer-lived isomeric species of B. Copyright (c) 2009 Elsevier B.V. All rights reserved.

Electro-mechanical energy conversion system having a permanent magnet machine with stator, resonant transfer link and energy converter controls

DOEpatents

Skeist, S. Merrill; Baker, Richard H.

2006-01-10

An electro-mechanical energy conversion system coupled between an energy source and an energy load comprising an energy converter device including a permanent magnet induction machine coupled between the energy source and the energy load to convert the energy from the energy source and to transfer the converted energy to the energy load and an energy transfer multiplexer to control the flow of power or energy through the permanent magnetic induction machine.

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

NASA Astrophysics Data System (ADS)

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

2018-05-01

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

Ab initio study of energy transfer rates and impact sensitivities of crystalline explosives.

PubMed

Bernstein, Jonathan

2018-02-28

Impact sensitivities of various crystalline explosives were predicted by means of plane wave-density functional theory calculations. Crystal structures and complete vibrational spectra of TATB, PETN, FOX7, TEX, 14DNI, and β-HMX molecular crystals were calculated. A correlation between the phonon-vibron coupling (which is proportionally related to the energy transfer rate between the phonon manifold and the intramolecular vibrational modes) and impact sensitivities of secondary explosives was found. We propose a method, based on ab initio calculations, for the evaluation of impact sensitivities, which consequently can assist in screening candidates for chemical synthesis of high energetic materials.

Preferential Solvation of Silver (I) Bromate in Methanol-Dimethylsulfoxide Mixtures

NASA Astrophysics Data System (ADS)

Janardhanan, S.; Kalidas, C.

1984-06-01

The solubiltiy of silver bromate, the Gibbs transfer energy of Ag+ and BrO3- and the solvent transport number in methanol-dimethyl sulfoxide mixtures are reported. The solubility of silver bromate increases with addition of DMSO. The Gibbs energy of transfer of the silver ion (based on the ferrocene reference method) decreases, while that of the bromate ion becomes slightly negative with the addition of DMSO. The solvent transport number A passes through a maximum (⊿ = 1.0 at XDMSO = 0.65. From these results, it is concluded that the silver ion is preferentially solvated by DMSO whereas the bromate ion shows no preferential solvation.

Ab initio study of energy transfer rates and impact sensitivities of crystalline explosives

NASA Astrophysics Data System (ADS)

Bernstein, Jonathan

2018-02-01

Impact sensitivities of various crystalline explosives were predicted by means of plane wave-density functional theory calculations. Crystal structures and complete vibrational spectra of TATB, PETN, FOX7, TEX, 14DNI, and β-HMX molecular crystals were calculated. A correlation between the phonon-vibron coupling (which is proportionally related to the energy transfer rate between the phonon manifold and the intramolecular vibrational modes) and impact sensitivities of secondary explosives was found. We propose a method, based on ab initio calculations, for the evaluation of impact sensitivities, which consequently can assist in screening candidates for chemical synthesis of high energetic materials.

Electrochemical methods for generation of a biological proton motive force

DOEpatents

Zeikus, Joseph Gregory [Okemos, MI; Shin, Hyoun S [Lansing, MI; Jain, Mahendra K [Lexington, KY

2008-12-02

Disclosed are methods using neutral red to mediate the interconversion of chemical and electrical energy. Electrically reduced neutral red has been found to promote cell growth and formation of reduced products by reversibly increasing the ratio of the reduced:oxidized forms of NAD(H) or NADP(H). Electrically reduced neutral red is able to serve as the sole source of reducing power for microbial cell growth. Neutral red is also able to promote conversion of chemical energy to electrical energy by facilitating the transfer of electrons from microbial reducing power to a fuel cell cathode.

Electrochemical methods for generation of a biological proton motive force and pyridine nucleotide cofactor regeneration

DOEpatents

Zeikus, Gregory J.; Shin, Hyoun S.; Jain, Mahendra K.

2002-01-01

Disclosed are methods using neutral red to mediate the interconversion of chemical and electrical energy. Electrically reduced neutral red has been found to promote cell growth and formation of reduced products by reversibly increasing the ratio of the reduced:oxidized forms of NAD(H) or NADP(H). Electrically reduced neutral red is able to serve as the sole source of reducing power for microbial, cell growth. Neutral red is also able to promote conversion of chemical energy to electrical energy by facilitating the transfer of electrons from microbial reducing power to a fuel cell cathode.

Electrochemical methods for generation of a biological proton motive force and pyridine nucleotide cofactor regeneration

DOEpatents

Zeikus, Joseph G.; Park, Doo

2001-01-01

Disclosed are methods using neutral red to mediate the interconversion of chemical and electrical energy. Electrically reduced neutral red has been found to promote cell growth and formation of reduced products by reversibly increasing the ratio of the reduced:oxidized forms of NAD(H) or NADP(H). Electrically reduced neutral red is able to serve as the sole source of reducing power for microbial cell growth. Neutral red is also able to promote conversion of chemical energy to electrical energy by facilitating the transfer of electrons from microbial reducing power to a fuel cell cathode.

Heat transfer characteristics of coconut oil as phase change material to room cooling application

NASA Astrophysics Data System (ADS)

Irsyad, M.; Harmen

2017-03-01

Thermal comfort in a room is one of human needs in the workplace and dwellings, so that the use of air conditioning system in tropical countries is inevitable. This equipment has an impact on the increase of energy consumption. One method of minimizing the energy use is by using the phase change material (PCM) as thermal energy storage. This material utilizes the temperature difference between day and night for the storage and release of thermal energy. PCM development on application as a material for air cooling inlet, partitioning and interior needs to be supported by the study of heat transfer characteristics when PCM absorbs heat from ambient temperature. This study was conducted to determine the heat transfer characteristics on coconut oil as a phase change material. There are three models of experiments performed in this research. Firstly, an experiment was conducted to analyze the time that was needed by material to phase change by varying the temperature. The second experiment analyzed the heat transfer characteristics of air to PCM naturally convection. The third experiment analyzed the forced convection heat transfer on the surface of the PCM container by varying the air velocity. The data of experimental showed that, increasing ambient air temperature resulted in shorter time for phase change. At temperatures of 30°C, the time for phase change of PCM with the thickness of 8 cm was 1700 min, and it was stable at temperatures of 27°C. Increasing air temperature accelerated the phase change in the material. While for the forced convection heat transfer, PCM could reduce the air temperature in the range of 30 to 35°C at about 1 to 2°C, with a velocity of 1-3 m/s.

A microwave-powered sterilizable interface for aseptic access to bioreactors that are vulnerable to microbial contamination

NASA Technical Reports Server (NTRS)

Atwater, J. E.; Michalek, W. F.; Wheeler, R. R. Jr; Dahl, R.; Lunsford, T. D.; Garmon, F. C.; Sauer, R. L.

2001-01-01

Novel methods and apparatus that employ the rapid heating characteristics of microwave irradiation to facilitate the aseptic transfer of nutrients, products, and other materials between microbially sensitive systems and the external environment are described. The microwave-sterilizable access port (MSAP) consists of a 600-W magnetron emitting at a frequency of 2.45 GHz, a sterilization chamber with inlet and outlet flow lines, and a specimen transfer interface. Energy is routed to the sterilization chamber via a coaxial transmission line where small quantities of water couple strongly with the incident radiation to produce a superheated vapor phase. The efficiency of energy transfer is enhanced through the use of microwave susceptors within the sterilization chamber. Mating surfaces are thermally sterilized through direct contact with the hot gas. Efficacy has been demonstrated using the thermophile Bacillus stearothermophilus.

Constructing diabatic states from adiabatic states: Extending generalized Mulliken-Hush to multiple charge centers with Boys localization

NASA Astrophysics Data System (ADS)

Subotnik, Joseph E.; Yeganeh, Sina; Cave, Robert J.; Ratner, Mark A.

2008-12-01

This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken-Hush theory. We suggest that for future work in electron transfer, where systems have more than two charge centers, one may benefit by using a variant of Boys localization to construct diabatic potential energy surfaces and extract electronic coupling matrix elements. We discuss two chemical examples of Boys localization and propose a generalization of the Boys algorithm for creating diabatic states with localized spin density that should be useful for Dexter triplet-triplet energy transfer.

Constructing diabatic states from adiabatic states: extending generalized Mulliken-Hush to multiple charge centers with boys localization.

PubMed

Subotnik, Joseph E; Yeganeh, Sina; Cave, Robert J; Ratner, Mark A

2008-12-28

This article shows that, although Boys localization is usually applied to single-electron orbitals, the Boys method itself can be applied to many electron molecular states. For the two-state charge-transfer problem, we show analytically that Boys localization yields the same charge-localized diabatic states as those found by generalized Mulliken-Hush theory. We suggest that for future work in electron transfer, where systems have more than two charge centers, one may benefit by using a variant of Boys localization to construct diabatic potential energy surfaces and extract electronic coupling matrix elements. We discuss two chemical examples of Boys localization and propose a generalization of the Boys algorithm for creating diabatic states with localized spin density that should be useful for Dexter triplet-triplet energy transfer.

Spectrophotometric and spectroscopic studies of charge transfer complex of 1-Naphthylamine as an electron donor with picric acid as an electron acceptor in different polar solvents

NASA Astrophysics Data System (ADS)

Singh, Neeti; Ahmad, Afaq

2010-08-01

The charge transfer complex of 1-Naphthylamine as a donor with π-acceptor picric acid has been studied spectrophotometrically in different solvents at room temperature. The results indicate that the formation of charge transfer complex is high in less polar solvent. The stoichiometry of the complex was found to be 1:1 by straight line method. The data are analysed in terms of formation constant ( KCT), molar extinction coefficient ( ɛCT), standard free energy (Δ G o), oscillator strength ( ƒ), transition dipole moment ( μ EN), resonance energy ( R N) and ionization potential ( I D). It is concluded that the formation constant ( KCT) of the complex is found to be depends upon the nature of both electron acceptor and donor and also on the polarity of solvents. Further the charge transfer molecular complex between picric acid and 1-Naphthylamine is stabilized by hydrogen bonding.

Deep-inelastic multinucleon transfer processes in the 16O+27Al reaction

NASA Astrophysics Data System (ADS)

Roy, B. J.; Sawant, Y.; Patwari, P.; Santra, S.; Pal, A.; Kundu, A.; Chattopadhyay, D.; Jha, V.; Pandit, S. K.; Parkar, V. V.; Ramachandran, K.; Mahata, K.; Nayak, B. K.; Saxena, A.; Kailas, S.; Nag, T. N.; Sahoo, R. N.; Singh, P. P.; Sekizawa, K.

2018-03-01

The reaction mechanism of deep-inelastic multinucleon transfer processes in the 16O+27Al reaction at an incident 16O energy (Elab=134 MeV) substantially above the Coulomb barrier has been studied both experimentally and theoretically. Elastic-scattering angular distribution, total kinetic energy loss spectra, and angular distributions for various transfer channels have been measured. The Q -value- and angle-integrated isotope production cross sections have been deduced. To obtain deeper insight into the underlying reaction mechanism, we have carried out a detailed analysis based on the time-dependent Hartree-Fock (TDHF) theory. A recently developed method, TDHF+GEMINI, has been applied to evaluate production cross sections for secondary products. From a comparison between the experimental and theoretical cross sections, we find that the theory qualitatively reproduces the experimental data. Significant effects of secondary light-particle emissions are demonstrated. Possible interplay among fusion-fission, deep-inelastic, multinucleon transfer, and particle evaporation processes is discussed.

Spontaneous charged lipid transfer between lipid vesicles.

PubMed

Richens, Joanna L; Tyler, Arwen I I; Barriga, Hanna M G; Bramble, Jonathan P; Law, Robert V; Brooks, Nicholas J; Seddon, John M; Ces, Oscar; O'Shea, Paul

2017-10-03

An assay to study the spontaneous charged lipid transfer between lipid vesicles is described. A donor/acceptor vesicle system is employed, where neutrally charged acceptor vesicles are fluorescently labelled with the electrostatic membrane probe Fluoresceinphosphatidylethanolamine (FPE). Upon addition of charged donor vesicles, transfer of negatively charged lipid occurs, resulting in a fluorescently detectable change in the membrane potential of the acceptor vesicles. Using this approach we have studied the transfer properties of a range of lipids, varying both the headgroup and the chain length. At the low vesicle concentrations chosen, the transfer follows a first-order process where lipid monomers are transferred presumably through the aqueous solution phase from donor to acceptor vesicle. The rate of transfer decreases with increasing chain length which is consistent with energy models previously reported for lipid monomer vesicle interactions. Our assay improves on existing methods allowing the study of a range of unmodified lipids, continuous monitoring of transfer and simplified experimental procedures.

Experimental and numerical study of latent heat thermal energy storage systems assisted by heat pipes for concentrated solar power application

NASA Astrophysics Data System (ADS)

Tiari, Saeed

A desirable feature of concentrated solar power (CSP) with integrated thermal energy storage (TES) unit is to provide electricity in a dispatchable manner during cloud transient and non-daylight hours. Latent heat thermal energy storage (LHTES) offers many advantages such as higher energy storage density, wider range of operating temperature and nearly isothermal heat transfer relative to sensible heat thermal energy storage (SHTES), which is the current standard for trough and tower CSP systems. Despite the advantages mentioned above, LHTES systems performance is often limited by low thermal conductivity of commonly used, low cost phase change materials (PCMs). Research and development of passive heat transfer devices, such as heat pipes (HPs) to enhance the heat transfer in the PCM has received considerable attention. Due to its high effective thermal conductivity, heat pipe can transport large amounts of heat with relatively small temperature difference. The objective of this research is to study the charging and discharging processes of heat pipe-assisted LHTES systems using computational fluid dynamics (CFD) and experimental testing to develop a method for more efficient energy storage system design. The results revealed that the heat pipe network configurations and the quantities of heat pipes integrated in a thermal energy storage system have a profound effect on the thermal response of the system. The optimal placement of heat pipes in the system can significantly enhance the thermal performance. It was also found that the inclusion of natural convection heat transfer in the CFD simulation of the system is necessary to have a realistic prediction of a latent heat thermal storage system performance. In addition, the effects of geometrical features and quantity of fins attached to the HPs have been studied.

An analytical derivation of MC-SCF vibrational wave functions for the quantum dynamical simulation of multiple proton transfer reactions: Initial application to protonated water chains

NASA Astrophysics Data System (ADS)

Drukker, Karen; Hammes-Schiffer, Sharon

1997-07-01

This paper presents an analytical derivation of a multiconfigurational self-consistent-field (MC-SCF) solution of the time-independent Schrödinger equation for nuclear motion (i.e. vibrational modes). This variational MC-SCF method is designed for the mixed quantum/classical molecular dynamics simulation of multiple proton transfer reactions, where the transferring protons are treated quantum mechanically while the remaining degrees of freedom are treated classically. This paper presents a proof that the Hellmann-Feynman forces on the classical degrees of freedom are identical to the exact forces (i.e. the Pulay corrections vanish) when this MC-SCF method is used with an appropriate choice of basis functions. This new MC-SCF method is applied to multiple proton transfer in a protonated chain of three hydrogen-bonded water molecules. The ground state and the first three excited state energies and the ground state forces agree well with full configuration interaction calculations. Sample trajectories are obtained using adiabatic molecular dynamics methods, and nonadiabatic effects are found to be insignificant for these sample trajectories. The accuracy of the excited states will enable this MC-SCF method to be used in conjunction with nonadiabatic molecular dynamics methods. This application differs from previous work in that it is a real-time quantum dynamical nonequilibrium simulation of multiple proton transfer in a chain of water molecules.

Interactions of NO{sub 2}{sup {minus}} and SO{sub 3}{sup 2{minus}} with organic triplets. Charge transfer versus energy transfer: The role of reorganization energy in triplet-anion interactions and spectroscopic methods for its evaluation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Loeff, I.; Treinin, A.; Linschitz, H.

1992-06-25

Charge-transfer (CT) and energy-transfer (NT) interactions of simple anions with organic triplets are reviewed and discussed in connection with new quenching rate constant (K{sub q}) and radical yield measurements for SO{sub 3}{sup 2{minus}} and No{sub 2}{sup {minus}}. In the latter case both processes may occur at high organic triplet energies. Reorganization energies for one-electron oxidations are obtained for several anions, using data on charge-transfer-to-solvent (CTTS) spectra and photoelectron emission thresholds, which like the kinetic parameters of Marcus-Hush theory, also reflect Franck-Condon strains. The results, combined with thermodynamic free energies, give vertical redox potentials which correlate better than do equilibrium potentialsmore » with quenching rates. The theoretical basis for correlation between k{sub q} and Hv{sub CTTS} is discussed in the framework of Marcus rate theory. Assigning the total reorganization energy in the CT quenching reaction to the small anion component of the D-A pair gives reasonable agreement with data on quenching of dye triplets but too slow rates for aryl carbonyl triplets where exciplex formation may possibly occur. The optical reorganization energy for NO{sub 2}{sup {minus}} leads to values of the thermal self-exchange rate agreeing with those computed from the Marcus-Hush cross-relations, which also neglect bonding effects. The mechanism of NO{sub 2}{sup {minus}} interaction with triplets is discussed in detail, including indirect kinetic evidence for quenching of a short-lived exciplex by NO{sub 2}{sup {minus}} without radical formation. The possibility of reduction by triplet NO{sub 2}{sup {minus}} formed by initial NT from the organic triplet is also considered. Finally, a scheme is presented involving an equilibrium between CT and NT states and relating the free energy difference between these states to radical yields. 54 refs., 8 figs., 3 tabs.« less

Energy Transfer Efficiency from ZnO-Nanocrystals to Eu3+ Ions Embedded in SiO₂ Film for Emission at 614 nm.

PubMed

Mangalam, Vivek; Pita, Kantisara

2017-08-10

In this work, we study the energy transfer mechanism from ZnO nanocrystals (ZnO-nc) to Eu 3+ ions by fabricating thin-film samples of ZnO-nc and Eu 3+ ions embedded in a SiO₂ matrix using the low-cost sol-gel technique. The time-resolved photoluminescence (TRPL) measurements from the samples were analyzed to understand the contribution of energy transfer from the various ZnO-nc emission centers to Eu 3+ ions. The decay time obtained from the TRPL measurements was used to calculate the energy transfer efficiencies from the ZnO-nc emission centers, and these results were compared with the energy transfer efficiencies calculated from steady-state photoluminescence emission results. The results in this work show that high transfer efficiencies from the excitonic and Zn defect emission centers is mostly due to the energy transfer from ZnO-nc to Eu 3+ ions which results in the radiative emission from the Eu 3+ ions at 614 nm, while the energy transfer from the oxygen defect emissions is most probably due to the energy transfer from ZnO-nc to the new defects created due to the incorporation of the Eu 3+ ions.

Predicting Hydride Donor Strength via Quantum Chemical Calculations of Hydride Transfer Activation Free Energy.

PubMed

Alherz, Abdulaziz; Lim, Chern-Hooi; Hynes, James T; Musgrave, Charles B

2018-01-25

We propose a method to approximate the kinetic properties of hydride donor species by relating the nucleophilicity (N) of a hydride to the activation free energy ΔG ⧧ of its corresponding hydride transfer reaction. N is a kinetic parameter related to the hydride transfer rate constant that quantifies a nucleophilic hydridic species' tendency to donate. Our method estimates N using quantum chemical calculations to compute ΔG ⧧ for hydride transfers from hydride donors to CO 2 in solution. A linear correlation for each class of hydrides is then established between experimentally determined N values and the computationally predicted ΔG ⧧ ; this relationship can then be used to predict nucleophilicity for different hydride donors within each class. This approach is employed to determine N for four different classes of hydride donors: two organic (carbon-based and benzimidazole-based) and two inorganic (boron and silicon) hydride classes. We argue that silicon and boron hydrides are driven by the formation of the more stable Si-O or B-O bond. In contrast, the carbon-based hydrides considered herein are driven by the stability acquired upon rearomatization, a feature making these species of particular interest, because they both exhibit catalytic behavior and can be recycled.

Energy transfer, orbital angular momentum, and discrete current in a double-ring fiber array

DOE Office of Scientific and Technical Information (OSTI.GOV)

Alexeyev, C. N.; Volyar, A. V.; Yavorsky, M. A.

We study energy transfer and orbital angular momentum of supermodes in a double-ring array of evanescently coupled monomode optical fibers. The structure of supermodes and the spectra of their propagation constants are obtained. The geometrical parameters of the array, at which the energy is mostly confined within the layers, are determined. The developed method for finding the supermodes of concentric arrays is generalized for the case of multiring arrays. The orbital angular momentum carried by a supermode of a double-ring array is calculated. The discrete lattice current is introduced. It is shown that the sum of discrete currents over themore » array is a conserved quantity. The connection of the total discrete current with orbital angular momentum of discrete optical vortices is made.« less

Absorption effects in electron-sulfur-dioxide collisions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Machado, L. E.; Sugohara, R. T.; Santos, A. S. dos

2011-09-15

A joint experimental-theoretical study on electron-SO{sub 2} collisions in the low and intermediate energy range is reported. More specifically, experimental elastic differential, integral, and momentum transfer cross sections in absolute scale are measured in the 100-1000 eV energy range using the relative-flow technique. Calculated elastic differential, integral, and momentum transfer cross sections as well as grand-total and total absorption cross sections are also presented in the 1-1000 eV energy range. A complex optical potential is used to represent the electron-molecule interaction dynamics, whereas the Schwinger variational iterative method combined with the distorted-wave approximation is used to solve the scattering equations.more » Comparison of the present results is made with the theoretical and experimental results available in the literature.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dernotte, Jeremie; Dec, John E.; Ji, Chunsheng

A detailed understanding of the various factors affecting the trends in gross-indicated thermal efficiency with changes in key operating parameters has been carried out, applied to a one-liter displacement single-cylinder boosted Low-Temperature Gasoline Combustion (LTGC) engine. This work systematically investigates how the supplied fuel energy splits into the following four energy pathways: gross-indicated thermal efficiency, combustion inefficiency, heat transfer and exhaust losses, and how this split changes with operating conditions. Additional analysis is performed to determine the influence of variations in the ratio of specific heat capacities (γ) and the effective expansion ratio, related to the combustion-phasing retard (CA50), onmore » the energy split. Heat transfer and exhaust losses are computed using multiple standard cycle analysis techniques. Furthermore, the various methods are evaluated in order to validate the trends.« less

Geothermal energy control system and method

DOEpatents

Matthews, Hugh B.

1976-01-01

A geothermal energy transfer and utilization system makes use of thermal energy stored in hot solute-bearing well water to generate super-heated steam from an injected flow of clean water; the super-heated steam is then used for operating a turbine-driven pump at the well bottom for pumping the hot solute-bearing water at high pressure and in liquid state to the earth's surface, where it is used by transfer of its heat to a closed-loop boiler-turbine-alternator combination for the generation of electrical or other power. Residual concentrated solute-bearing water is pumped back into the earth. The clean cooled water is regenerated at the surface-located system and is returned to the deep well pumping system also for lubrication of a novel bearing arrangement supporting the turbine-driven pump system.

Cross-Beam Energy Transfer Driven by Incoherent Laser Beams with Frequency Detuning

NASA Astrophysics Data System (ADS)

Maximov, A.; Myatt, J. F.; Short, R. W.; Igumenshchev, I. V.; Seka, W.

2015-11-01

In the direct-drive method of the inertial confinement fusion (ICF), the coupling of laser energy to target plasmas is strongly influenced by the effect of cross-beam energy transfer (CBET) between multiple driving laser beams. The laser -plasma interaction (LPI) model of CBET is based on the nonparaxial laser light propagation coupled with the low-frequency ion-acoustic-domain plasma response. Common ion waves driven by multiple laser beams play a very important role in CBET. The effect of the frequency detuning (colors) in the driving laser beams is studied and it is shown to significantly reduce the level of common ion waves and therefore the level of CBET. The differences between the LPI-based CBET model and the ray-based CBET model used in hydrocodes are discussed. This material is based upon work supported by the Department of Energy National Nuclear Security Administration under Award Number DE-NA0001944.

Energy distribution analysis in boosted HCCI-like / LTGC engines – Understanding the trade-offs to maximize the thermal efficiency

DOE PAGES

Dernotte, Jeremie; Dec, John E.; Ji, Chunsheng

2015-04-14

A detailed understanding of the various factors affecting the trends in gross-indicated thermal efficiency with changes in key operating parameters has been carried out, applied to a one-liter displacement single-cylinder boosted Low-Temperature Gasoline Combustion (LTGC) engine. This work systematically investigates how the supplied fuel energy splits into the following four energy pathways: gross-indicated thermal efficiency, combustion inefficiency, heat transfer and exhaust losses, and how this split changes with operating conditions. Additional analysis is performed to determine the influence of variations in the ratio of specific heat capacities (γ) and the effective expansion ratio, related to the combustion-phasing retard (CA50), onmore » the energy split. Heat transfer and exhaust losses are computed using multiple standard cycle analysis techniques. Furthermore, the various methods are evaluated in order to validate the trends.« less

Modeling Electronic-Nuclear Interactions for Excitation Energy Transfer Processes in Light-Harvesting Complexes.

PubMed

Lee, Mi Kyung; Coker, David F

2016-08-18

An accurate approach for computing intermolecular and intrachromophore contributions to spectral densities to describe the electronic-nuclear interactions relevant for modeling excitation energy transfer processes in light harvesting systems is presented. The approach is based on molecular dynamics (MD) calculations of classical correlation functions of long-range contributions to excitation energy fluctuations and a separate harmonic analysis and single-point gradient quantum calculations for electron-intrachromophore vibrational couplings. A simple model is also presented that enables detailed analysis of the shortcomings of standard MD-based excitation energy fluctuation correlation function approaches. The method introduced here avoids these problems, and its reliability is demonstrated in accurate predictions for bacteriochlorophyll molecules in the Fenna-Matthews-Olson pigment-protein complex, where excellent agreement with experimental spectral densities is found. This efficient approach can provide instantaneous spectral densities for treating the influence of fluctuations in environmental dissipation on fast electronic relaxation.

Spectral kinetic energy transfer in turbulent premixed reacting flows.

PubMed

Towery, C A Z; Poludnenko, A Y; Urzay, J; O'Brien, J; Ihme, M; Hamlington, P E

2016-05-01

Spectral kinetic energy transfer by advective processes in turbulent premixed reacting flows is examined using data from a direct numerical simulation of a statistically planar turbulent premixed flame. Two-dimensional turbulence kinetic-energy spectra conditioned on the planar-averaged reactant mass fraction are computed through the flame brush and variations in the spectra are connected to terms in the spectral kinetic energy transport equation. Conditional kinetic energy spectra show that turbulent small-scale motions are suppressed in the burnt combustion products, while the energy content of the mean flow increases. An analysis of spectral kinetic energy transfer further indicates that, contrary to the net down-scale transfer of energy found in the unburnt reactants, advective processes transfer energy from small to large scales in the flame brush close to the products. Triadic interactions calculated through the flame brush show that this net up-scale transfer of energy occurs primarily at spatial scales near the laminar flame thermal width. The present results thus indicate that advective processes in premixed reacting flows contribute to energy backscatter near the scale of the flame.

Layered host-guest long-afterglow ultrathin nanosheets: high-efficiency phosphorescence energy transfer at 2D confined interface.

PubMed

Gao, Rui; Yan, Dongpeng

2017-01-01

Tuning and optimizing the efficiency of light energy transfer play an important role in meeting modern challenges of minimizing energy loss and developing high-performance optoelectronic materials. However, attempts to fabricate systems giving highly efficient energy transfer between luminescent donor and acceptor have achieved limited success to date. Herein, we present a strategy towards phosphorescence energy transfer at a 2D orderly crystalline interface. We first show that new ultrathin nanosheet materials giving long-afterglow luminescence can be obtained by assembling aromatic guests into a layered double hydroxide host. Furthermore, we demonstrate that co-assembly of these long-lived energy donors with an energy acceptor in the same host generates an ordered arrangement of phosphorescent donor-acceptor pairs spatially confined within the 2D nanogallery, which affords energy transfer efficiency as high as 99.7%. Therefore, this work offers an alternative route to develop new types of long-afterglow nanohybrids and efficient light transfer systems with potential energy, illumination and sensor applications.

Transfer of energy in Camassa-Holm and related models by use of nonunique characteristics

NASA Astrophysics Data System (ADS)

Jamróz, Grzegorz

2017-02-01

We study the propagation of energy density in finite-energy weak solutions of the Camassa-Holm and related equations. Developing the methods based on generalized nonunique characteristics, we show that the parts of energy related to positive and negative slopes are one-sided weakly continuous and of bounded variation, which allows us to define certain measures of dissipation of both parts of energy. The result is a step towards the open problem of uniqueness of dissipative solutions of the Camassa-Holm equation.

Enhancing the absorption and energy transfer process via quantum entanglement

NASA Astrophysics Data System (ADS)

Zong, Xiao-Lan; Song, Wei; Zhou, Jian; Yang, Ming; Yu, Long-Bao; Cao, Zhuo-Liang

2018-07-01

The quantum network model is widely used to describe the dynamics of excitation energy transfer in photosynthesis complexes. Different from the previous schemes, we explore a specific network model, which includes both light-harvesting and energy transfer process. Here, we define a rescaled measure to manifest the energy transfer efficiency from external driving to the sink, and the external driving fields are used to simulate the energy absorption process. To study the role of initial state in the light-harvesting and energy transfer process, we assume the initial state of the donors to be two-qubit and three-qubit entangled states, respectively. In the two-qubit initial state case, we find that the initial entanglement between the donors can help to improve the absorption and energy transfer process for both the near-resonant and large-detuning cases. For the case of three-qubit initial state, we can see that the transfer efficiency will reach a larger value faster in the tripartite entanglement case compared to the bipartite entanglement case.

Voltage tunability of thermal conductivity in ferroelectric materials

DOEpatents

Ihlefeld, Jon; Hopkins, Patrick Edward

2016-02-09

A method to control thermal energy transport uses mobile coherent interfaces in nanoscale ferroelectric films to scatter phonons. The thermal conductivity can be actively tuned, simply by applying an electrical potential across the ferroelectric material and thereby altering the density of these coherent boundaries to directly impact thermal transport at room temperature and above. The invention eliminates the necessity of using moving components or poor efficiency methods to control heat transfer, enabling a means of thermal energy control at the micro- and nano-scales.

MEASURING COLLISIONLESS DAMPING IN HELIOSPHERIC PLASMAS USING FIELD–PARTICLE CORRELATIONS

DOE Office of Scientific and Technical Information (OSTI.GOV)

Klein, K. G.; Howes, G. G.

2016-08-01

An innovative field–particle correlation technique is proposed that uses single-point measurements of the electromagnetic fields and particle velocity distribution functions to investigate the net transfer of energy from fields to particles associated with the collisionless damping of turbulent fluctuations in weakly collisional plasmas, such as the solar wind. In addition to providing a direct estimate of the local rate of energy transfer between fields and particles, it provides vital new information about the distribution of that energy transfer in velocity space. This velocity-space signature can potentially be used to identify the dominant collisionless mechanism responsible for the damping of turbulentmore » fluctuations in the solar wind. The application of this novel field–particle correlation technique is illustrated using the simplified case of the Landau damping of Langmuir waves in an electrostatic 1D-1V Vlasov–Poisson plasma, showing that the procedure both estimates the local rate of energy transfer from the electrostatic field to the electrons and indicates the resonant nature of this interaction. Modifications of the technique to enable single-point spacecraft measurements of fields and particles to diagnose the collisionless damping of turbulent fluctuations in the solar wind are discussed, yielding a method with the potential to transform our ability to maximize the scientific return from current and upcoming spacecraft missions, such as the Magnetospheric Multiscale ( MMS ) and Solar Probe Plus missions.« less

Visible upconversion emission and non-radiative direct Yb 3+ to Er 3+ energy transfer processes in nanocrystalline ZrO 2:Yb 3+,Er 3+

NASA Astrophysics Data System (ADS)

Diaz-Torres, L. A.; Meza, O.; Solis, D.; Salas, P.; De la Rosa, E.

2011-06-01

Wide band gap Yb 3+ and Er 3+ codoped ZrO 2 nanocrystals have been synthesized by a modified sol-gel method. Under 967 nm excitation strong green and red upconversion emission is observed for several Er 3+ to Yb 3+ ions concentration ratios. A simple microscopic rate equation model is used to study the effects of non-radiative direct Yb 3+ to Er 3+ energy transfer processes on the visible and near infrared fluorescence decay trends of both Er 3+ and Yb 3+ ions. The microscopic rate equation model takes into account the crystalline phase as well as the size of nanocrystals. Nanocrystals phase and size were estimated from XRD patterns. The rate equation model succeeds to fit simultaneously all visible and near infrared fluorescence decay profiles. The dipole-dipole interaction parameters that drive the non-radiative energy transfer processes depend on doping concentration due to crystallite phase changes. In addition the non-radiative relaxation rate ( 4I11/2→ 4I13/2) is found to be greater than that estimated by the Judd-Ofelt parameters due to the action of surface impurities. Results suggest that non-radiative direct Yb 3+ to Er 3+ energy transfer processes in ZrO 2:Yb,Er are extremely efficient.

Phase change based cooling for high burst mode heat loads with temperature regulation above the phase change temperature

DOEpatents

The United States of America as represented by the United States Department of Energy

2009-12-15

An apparatus and method for transferring thermal energy from a heat load is disclosed. In particular, use of a phase change material and specific flow designs enables cooling with temperature regulation well above the fusion temperature of the phase change material for medium and high heat loads from devices operated intermittently (in burst mode). Exemplary heat loads include burst mode lasers and laser diodes, flight avionics, and high power space instruments. Thermal energy is transferred from the heat load to liquid phase change material from a phase change material reservoir. The liquid phase change material is split into two flows. Thermal energy is transferred from the first flow via a phase change material heat sink. The second flow bypasses the phase change material heat sink and joins with liquid phase change material exiting from the phase change material heat sink. The combined liquid phase change material is returned to the liquid phase change material reservoir. The ratio of bypass flow to flow into the phase change material heat sink can be varied to adjust the temperature of the liquid phase change material returned to the liquid phase change material reservoir. Varying the flowrate and temperature of the liquid phase change material presented to the heat load determines the magnitude of thermal energy transferred from the heat load.

Radical-cationic gaseous amino acids: a theoretical study.

PubMed

Sutherland, Kailee N; Mineau, Philippe C; Orlova, Galina

2007-08-16

Three major forms of gaseous radical-cationic amino acids (RCAAs), keto (COOH), enolic (C(OH)OH), and zwitterionic (COO(-)), as well as their tautomers, are examined for aliphatic Ala(.+), Pro(.+), and Ser(.+), sulfur-containing Cys(.+), aromatic Trp(.+), Tyr(.+), and Phe(.+), and basic His(.+). The hybrid B3LYP exchange-correlation functional with various basis sets along with the highly correlated CCSD(T) method is used. For all RCAAs considered, the main stabilizing factor is spin delocalization; for His(.+), protonation of the basic side chain is equally important. Minor stabilizing factors are hydrogen bonding and 3e-2c interactions. An efficient spin delocalization along the N-C(alpha)-C(O-)O moiety occurs upon H-transfer from C(alpha) to the carboxylic group to yield the captodative enolic form, which is the lowest-energy isomer for Ala(.+), Pro(.+), Ser(.+), Cys(.+), Tyr(.+), and Phe(.+). This H-transfer occurs in a single step as a 1,3-shift through the sigma-system. For His(.+), the lowest-energy isomer is formed upon H-transfer from C(alpha) to the basic side chain, which results in a keto form, with spin delocalized along the N-C(alpha)-C=O fragment. Trp(.+) is the only RCAA that favors spin delocalization over an aromatic system given the low ionization energy of indole. The lowest-energy isomer of Trp(.+) is a keto form, with no H-transfer.

A Green Media Access Method for IEEE 802.15.6 Wireless Body Area Network.

PubMed

Jacob, Anil K; Jacob, Lillykutty

2017-09-30

It is of utmost importance to conserve battery energy to the maximum possible extent in WBAN nodes while collecting and transferring medical data. The IEEE 802.15.6 WBAN standard does not specify any method to conserve energy. This paper focuses on a method to conserve energy in IEEE 802.15.6 WBAN nodes when using CSMA/CA, while simultaneously restricting data delivery delay to the required value as specified in medical applications. The technique is to allow the nodes to sleep all the times except for receiving beacons and for transmitting data frames whenever a data frame enters an empty buffer. The energy consumed by the nodes and the average latency of data frame for periodical arrival of data are found out analytically. The analytical results are validated and also the proposed method is compared with other energy conserving schemes, using Castalia simulation studies. The proposed method shows superior performance in both device lifetime and latency of emergency medical data.

A probabilistic approach to radiative energy loss calculations for optically thick atmospheres - Hydrogen lines and continua

NASA Technical Reports Server (NTRS)

Canfield, R. C.; Ricchiazzi, P. J.

1980-01-01

An approximate probabilistic radiative transfer equation and the statistical equilibrium equations are simultaneously solved for a model hydrogen atom consisting of three bound levels and ionization continuum. The transfer equation for L-alpha, L-beta, H-alpha, and the Lyman continuum is explicitly solved assuming complete redistribution. The accuracy of this approach is tested by comparing source functions and radiative loss rates to values obtained with a method that solves the exact transfer equation. Two recent model solar-flare chromospheres are used for this test. It is shown that for the test atmospheres the probabilistic method gives values of the radiative loss rate that are characteristically good to a factor of 2. The advantage of this probabilistic approach is that it retains a description of the dominant physical processes of radiative transfer in the complete redistribution case, yet it achieves a major reduction in computational requirements.

The correcting method for the estimation of correlation energies of MF2 (M = Be, Mg, Ca) set molecules

NASA Astrophysics Data System (ADS)

Zhuo, Shuping; Wei, Jichong; Ju, Guanzhi

The intrapair and interpair correlation energies of MF2 (M = Be, Mg, Ca) set molecules are calculated and analysed, and the transferability of inner core correlation effects of Mδ+ are investigated. A detailed analysis of the comparison of correlation energies of neutral atoms with their corresponding ions of Mδ+ and Fδ-/2 is given in terms of the correlation contribution of this component. The study reveals that the total correlation energy of MF2 molecules can be obtained by summing the correlation contributions of Mδ+ and two Fδ-/2 components. This simple estimation method does shed light on the importance of searching useful means for the calculation of electron correlation energy for large biological systems.

Magnetic to magnetic and kinetic to magnetic energy transfers at the top of the Earth's core

NASA Astrophysics Data System (ADS)

Huguet, Ludovic; Amit, Hagay; Alboussière, Thierry

2016-11-01

We develop the theory for the magnetic to magnetic and kinetic to magnetic energy transfer between different spherical harmonic degrees due to the interaction of fluid flow and radial magnetic field at the top of the Earth's core. We show that non-zero secular variation of the total magnetic energy could be significant and may provide evidence for the existence of stretching secular variation, which suggests the existence of radial motions at the top of the Earth's core-whole core convection or MAC waves. However, the uncertainties of the small scales of the geomagnetic field prevent a definite conclusion. Combining core field and flow models we calculate the detailed magnetic to magnetic and kinetic to magnetic energy transfer matrices. The magnetic to magnetic energy transfer shows a complex behaviour with local and non-local transfers. The spectra of magnetic to magnetic energy transfers show clear maxima and minima, suggesting an energy cascade. The kinetic to magnetic energy transfers, which are much weaker due to the weak poloidal flow, are either local or non-local between degree one and higher degrees. The patterns observed in the matrices resemble energy transfer patterns that are typically found in 3-D MHD numerical simulations.

The security energy encryption in wireless power transfer

NASA Astrophysics Data System (ADS)

Sadzali, M. N.; Ali, A.; Azizan, M. M.; Albreem, M. A. M.

2017-09-01

This paper presents a concept of security in wireless power transfer (WPT) by applying chaos theory. Chaos theory is applied as a security system in order to safeguard the transfer of energy from a transmitter to the intended receiver. The energy encryption of the wireless power transfer utilizes chaos theory to generate the possibility of a logistic map for the chaotic security key. The simulation for energy encryption wireless power transfer system was conducted by using MATLAB and Simulink. By employing chaos theory, the chaotic key ensures the transmission of energy from transmitter to its intended receiver.

Direct Quantum Dynamics Using Grid-Based Wave Function Propagation and Machine-Learned Potential Energy Surfaces.

PubMed

Richings, Gareth W; Habershon, Scott

2017-09-12

We describe a method for performing nuclear quantum dynamics calculations using standard, grid-based algorithms, including the multiconfiguration time-dependent Hartree (MCTDH) method, where the potential energy surface (PES) is calculated "on-the-fly". The method of Gaussian process regression (GPR) is used to construct a global representation of the PES using values of the energy at points distributed in molecular configuration space during the course of the wavepacket propagation. We demonstrate this direct dynamics approach for both an analytical PES function describing 3-dimensional proton transfer dynamics in malonaldehyde and for 2- and 6-dimensional quantum dynamics simulations of proton transfer in salicylaldimine. In the case of salicylaldimine we also perform calculations in which the PES is constructed using Hartree-Fock calculations through an interface to an ab initio electronic structure code. In all cases, the results of the quantum dynamics simulations are in excellent agreement with previous simulations of both systems yet do not require prior fitting of a PES at any stage. Our approach (implemented in a development version of the Quantics package) opens a route to performing accurate quantum dynamics simulations via wave function propagation of many-dimensional molecular systems in a direct and efficient manner.

Laser-induced transfer of gel microdroplets for cell printing

NASA Astrophysics Data System (ADS)

Yusupov, V. I.; Zhigar'kov, V. S.; Churbanova, E. S.; Chutko, E. A.; Evlashin, S. A.; Gorlenko, M. V.; Cheptsov, V. S.; Minaev, N. V.; Bagratashvili, V. N.

2017-12-01

We study thermal and transport processes involved in the transfer of gel microdroplets under the conditions of laser cell microprinting. The specific features of the interaction of pulsed laser radiation ( λ = 1.064 µm, pulse duration 4 - 200 ns, energy 2 µJ - 1 mJ) with the absorbing gold film deposited on the glass donor substrate are determined. The investigation of the dynamics of transport processes by means of fast optical video recording and optoacoustic methods makes it possible to determine the characteristics of the produced gel jets as functions of the laser operation regimes. The hydrodynamic process of interaction between the laser radiation and the gold coating with the hydrogel layer on it is considered and the temperature in the region of the laser pulse action is estimated. It is shown that in the mechanism of laser-induced transfer a significant role is played by the processes of explosive boiling of water (in gel) and gold. The amount of gold nanoparticles arriving at the acceptor plate in the process of the laser transfer is determined. For the laser pulse duration 8 ns and small energies (less than 10 µJ), the fraction of gold nanoparticles in the gel microdroplets is negligibly small, and their quantity linearly grows with increasing pulse energy. The performed studies offer a base for optimising the processes of laser transfer of gel microdroplets in the rapidly developing technologies of cell microprinting.

About one discrete model of splitting by the physical processes of a piezoconductive medium with gas hydrate inclusions

NASA Astrophysics Data System (ADS)

Poveshchenko, Yu A.; Podryga, V. O.; Rahimly, P. I.; Sharova, Yu S.

2018-01-01

The thermodynamically equilibrium model for splitting by the physical processes of a two-component three-phase filtration fluid dynamics with gas hydrate inclusions is considered in the paper, for which a family of two-layer completely conservative difference schemes of the support operators method with time weights profiled in space is constructed. On the irregular grids of the theory of the support-operators method applied to the specifics of the processes of transfer of saturations and internal energies of water and gas in a medium with gas hydrate inclusions, methods of directwind approximation of these processes are considered. These approximations preserve the continual properties of divergence-gradient operations in their difference form and are related to the velocity field providing saturations transfer and internal energies of fluids. Fluid dynamics with gas hydrate inclusions are also calculated on the basis of the proposed approach, in particular, in areas of severe pressure depression in the collector space.

Passive metamaterial-based acoustic holograms in ultrasound energy transfer systems

NASA Astrophysics Data System (ADS)

Bakhtiari-Nejad, Marjan; Elnahhas, Ahmed; Hajj, Muhammad R.; Shahab, Shima

2018-03-01

Contactless energy transfer (CET) is a technology that is particularly relevant in applications where wired electrical contact is dangerous or impractical. Furthermore, it would enhance the development, use, and reliability of low-power sensors in applications where changing batteries is not practical or may not be a viable option. One CET method that has recently attracted interest is the ultrasonic acoustic energy transfer, which is based on the reception of acoustic waves at ultrasonic frequencies by a piezoelectric receiver. Patterning and focusing the transmitted acoustic energy in space is one of the challenges for enhancing the power transmission and locally charging sensors or devices. We use a mathematically designed passive metamaterial-based acoustic hologram to selectively power an array of piezoelectric receivers using an unfocused transmitter. The acoustic hologram is employed to create a multifocal pressure pattern in the target plane where the receivers are located inside focal regions. We conduct multiphysics simulations in which a single transmitter is used to power multiple receivers with an arbitrary two-dimensional spatial pattern via wave controlling and manipulation, using the hologram. We show that the multi-focal pressure pattern created by the passive acoustic hologram will enhance the power transmission for most receivers.

Shell Thickness Dependence of Interparticle Energy Transfer in Core-Shell ZnSe/ZnSe Quantum Dots Doping with Europium

NASA Astrophysics Data System (ADS)

Liu, Ni; Li, Shuxin; Wang, Caifeng; Li, Jie

2018-04-01

Low-toxic core-shell ZnSe:Eu/ZnS quantum dots (QDs) were prepared through two steps in water solution: nucleation doping and epitaxial shell grown. The structural and morphological characteristics of ZnSe/ZnS:Eu QDs with different shell thickness were explored by transmission electron microscopy (TEM) and X-ray diffraction (XRD) results. The characteristic photoluminescence (PL) intensity of Eu ions was enhanced whereas that of band-edge luminescence and defect-related luminescence of ZnSe QDs was decreased with increasing shell thickness. The transformation of PL intensity revealed an efficient energy transfer process between ZnSe and Eu. The PL intensity ratio of Eu ions ( I 613) to ZnSe QDs ( I B ) under different shell thickness was systemically analyzed by PL spectra and time-resolved PL spectra. The obtained results were in agreement with the theory analysis results by the kinetic theory of energy transfer, revealing that energy was transmitted in the form of dipole-electric dipole interaction. This particular method of adjusting luminous via changing the shell thickness can provide valuable insights towards the fundamental understanding and application of QDs in the field of optoelectronics.

Enhanced 1.53 μm emission of Er{sup 3+} ions in phosphate glass via energy transfer from Cu{sup +} ions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jiménez, José A., E-mail: jose.jimenez@unf.edu; Sendova, Mariana

2014-07-21

Optimizing the efficiency of Er{sup 3+} emission in the near-infrared telecommunication window in glass matrices is currently a subject of great interest in photonics research. In this work, Cu{sup +} ions are shown to be successfully stabilized at a high concentration in Er-containing phosphate glass by a single-step melt-quench method, and demonstrated to transfer energy to Er{sup 3+} thereby enhancing the near-infrared emission about 15 times. The spectroscopic data indicate an energy conversion process where Cu{sup +} ions first absorb photons broadly around 360 nm and subsequently transfer energy from the Stokes-shifted emitting states to resonant Er{sup 3+} absorption transitions inmore » the visible. Consequently, the Er{sup 3+} electronic excited states decay and the {sup 4}I{sub 3/2} metastable state is populated, leading to the enhanced emission at 1.53 μm. Monovalent copper ions are thus recognized as sensitizers of Er{sup 3+} ions, suggesting the potential of Cu{sup +} co-doping for applications in the telecommunications, solar cells, and solid-state lasing realizable under broad band near-ultraviolet optical pumping.« less

Final Technical Report: Using Solid Particles as Heat Transfer Fluid for use in Concentrating Solar Power (CSP) Plants

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lattanzi, Aaron; Hrenya, Christine

In today’s industrial economy, energy consumption has never been higher. Over the last 15 years the US alone has consumed an average of nearly 100 quadrillion BTUs per year [21]. A need for clean and renewable energy sources has become quite apparent. The SunShot Initiative is an ambitious effort taken on by the United States Department of Energy that targets the development of solar energy that is cost-competitive with other methods for generating electricity. Specifically, this work is concerned with the development of concentrating solar power plants (CSPs) with granular media as the heat transfer fluid (HTF) from the solarmore » receiver. Unfortunately, the prediction of heat transfer in multiphase flows is not well understood. For this reason, our aim is to fundamentally advance the understanding of multiphase heat transfer, particularly in gas-solid flows, while providing quantitative input for the design of a near black body receiver (NBB) that uses solid grains (like sand) as the HTF. Over the course of this three-year project, a wide variety of contributions have been made to advance the state-of-the art description for non-radiative heat transfer in dense, gas-solid systems. Comparisons between a state-of-the-art continuum heat transfer model and discrete element method (DEM) simulations have been drawn. The results of these comparisons brought to light the limitations of the continuum model due to inherent assumptions in its derivation. A new continuum model was then developed for heat transfer at a solid boundary by rigorously accounting for the most dominant non-radiative heat transfer mechanism (particle-fluid-wall conduction). The new model is shown to be in excellent agreement with DEM data and captures the dependence of heat transfer on particle size, a dependency that previous continuum models were not capable of. DEM and the new continuum model were then employed to model heat transfer in a variety of receiver geometries. The results provided crucial feedback on the efficiency and feasibility of various designs. Namely, a prototype design consisting of an array of heated hexagonal tubes was later supplanted by a vertical conduit with internal baffles. Due to low solids heat transfer on the bottom faces of the hexagonal tubes in the prototype, the predicted wall temperature gradients exceeded the design limitations. By contrast, the vertical conduit can be constructed to continually force particle-wall contacts, and thus, result in more desirable solids heat transfer and wall temperature gradients. Finally, a new heat flux boundary condition was developed for DEM simulations to assess the aforementioned wall temperature gradients. The new boundary condition advances current state-of-the-art techniques by allowing the heat fluxes to each phase to vary with space and time while the total flux remains constant. Simulations with the new boundary condition show that the total boundary heat flux is in good agreement with the imposed total boundary heat flux. While the methods we have utilized here are primarily numerical and fundamental by nature, they offer some key advantages of: (i) being robust and valid over a large range of conditions, (ii) able to quickly explore large parameter spaces, and (iii) aid in the construction of experiments. We have ultimately leveraged our computational capabilities to provide feedback on the design of a CSP which possesses great potential to become a cost effective source of clean and renewable electricity. Overall, ensuring that future energy demands are met in a responsible and efficient manner has far reaching impacts that span both ecologic and economic concerns. Regarding logistics, the project was successfully re-negotiated after the go/no-decisions of Years 1 and 2. All milestones were successfully completed.« less

Energy decomposition analysis for exciplexes using absolutely localized molecular orbitals

NASA Astrophysics Data System (ADS)

Ge, Qinghui; Mao, Yuezhi; Head-Gordon, Martin

2018-02-01

An energy decomposition analysis (EDA) scheme is developed for understanding the intermolecular interaction involving molecules in their excited states. The EDA utilizes absolutely localized molecular orbitals to define intermediate states and is compatible with excited state methods based on linear response theory such as configuration interaction singles and time-dependent density functional theory. The shift in excitation energy when an excited molecule interacts with the environment is decomposed into frozen, polarization, and charge transfer contributions, and the frozen term can be further separated into Pauli repulsion and electrostatics. These terms can be added to their counterparts obtained from the ground state EDA to form a decomposition of the total interaction energy. The EDA scheme is applied to study a variety of systems, including some model systems to demonstrate the correct behavior of all the proposed energy components as well as more realistic systems such as hydrogen-bonding complexes (e.g., formamide-water, pyridine/pyrimidine-water) and halide (F-, Cl-)-water clusters that involve charge-transfer-to-solvent excitations.

Sensitization of ultra-long-range excited-state electron transfer by energy transfer in a polymerized film

PubMed Central

Ito, Akitaka; Stewart, David J.; Fang, Zhen; Brennaman, M. Kyle; Meyer, Thomas J.

2012-01-01

Distance-dependent energy transfer occurs from the Metal-to-Ligand Charge Transfer (MLCT) excited state to an anthracene-acrylate derivative (Acr-An) incorporated into the polymer network of a semirigid poly(ethyleneglycol)dimethacrylate monolith. Following excitation, to Acr-An triplet energy transfer occurs followed by long-range, Acr-3An—Acr-An → Acr-An—Acr-3An, energy migration. With methyl viologen dication (MV2+) added as a trap, Acr-3An + MV2+ → Acr-An+ + MV+ electron transfer results in sensitized electron transfer quenching over a distance of approximately 90 Å. PMID:22949698

Microscopic time-dependent analysis of neutrons transfers at low-energy nuclear reactions with spherical and deformed nuclei

NASA Astrophysics Data System (ADS)

Samarin, Viacheslav

2014-03-01

Time-dependent Schrödinger equation is numerically solved by difference method for external neutrons of nuclei 6He, 18O, 48Са, 238U at their grazing collisions with energies in the vicinity of a Coulomb barrier. The spin-orbital interaction and Pauli's exclusion principle were taken into consideration during the solution.

Density functional tight-binding and infrequent metadynamics can capture entropic effects in intramolecular hydrogen transfer reactions

NASA Astrophysics Data System (ADS)

Oliveira, Luiz F. L.; Fu, Christopher D.; Pfaendtner, Jim

2018-04-01

Infrequent metadynamics uses biased simulations to estimate the unbiased kinetics of a system, facilitating the calculation of rates and barriers. Here the method is applied to study intramolecular hydrogen transfer reactions involving peroxy radicals, a class of reactions that is challenging to model due to the entropic contributions of the formation of ring structures in the transition state. Using the self-consistent charge density-functional based tight-binding (DFTB) method, we applied infrequent metadynamics to the study of four intramolecular H-transfer reactions, demonstrating that the method can qualitatively reproduce these high entropic contributions, as observed in experiments and those predicted by transition state theory modeled by higher levels of theory. We also show that infrequent metadynamics and DFTB are successful in describing the relationship between transition state ring size and kinetic coefficients (e.g., activation energies and the pre-exponential factors).

Incompressible Navier-Stokes Computations with Heat Transfer

NASA Technical Reports Server (NTRS)

Kiris, Cetin; Kwak, Dochan; Rogers, Stuart; Kutler, Paul (Technical Monitor)

1994-01-01

The existing pseudocompressibility method for the system of incompressible Navier-Stokes equations is extended to heat transfer problems by including the energy equation. The solution method is based on the pseudo compressibility approach and uses an implicit-upwind differencing scheme together with the Gauss-Seidel line relaxation method. Current computations use one-equation Baldwin-Barth turbulence model which is derived from a simplified form of the standard k-epsilon model equations. Both forced and natural convection problems are examined. Numerical results from turbulent reattaching flow behind a backward-facing step will be compared against experimental measurements for the forced convection case. The validity of Boussinesq approximation to simplify the buoyancy force term will be investigated. The natural convective flow structure generated by heat transfer in a vertical rectangular cavity will be studied. The numerical results will be compared by experimental measurements by Morrison and Tran.

Characteristics of Nano-emulsion for Cold Thermal Storage

NASA Astrophysics Data System (ADS)

Fumoto, Koji; Kawaji, Masahiro; Kawanami, Tsuyoshi

Phase change emulsion (PCE) is novel kind of heat storage and heat transfer fluids. It has characteristics as follows; greater apparent specific heat and higher heat transfer abilities in the phase change temperature range than conventional single phase heat transfer fluid. In this paper, a phase change emulsion, which has droplet diameter distribution of nanometer, were prepared. The Nano-emulsion was formed by low energy emulsification methods, as known the phase inversion temperature (PIT) method. Physical properties, such as viscosity, diameter and its distribution of emulsion were investigated. Especially, the relationships between preparation method and the concentration of surfactant have been discussed in detail. The results show that the viscosity of the Nano-emulsion is lower than the micro-emulsion, which was made by same mixing ratio of surfactant and concentration of phase change material. In addition, the Nano-emulsion clarified that stability was higher than microemulsions.

Ultrafast Energy Transfer Dynamics Between a Polypyridyl Ru(II) Chromophore and a Covalently Attached Acceptor

NASA Astrophysics Data System (ADS)

Styers-Barnett, David; Gannon, Erika; Papanikolas, John; Meyer, Thomas

2003-03-01

The energy transfer dynamics between the ^3MLCT excited state of a polypyridyl Ru(II) chromophore and a ligand-bound anthracene has been studied using femtosecond transient absorption spectroscopy. Photoexcitation of the metal complex at 450 nm promotes an electron from a d-orbital on the metal to a π* orbital on the bipyridine, forming a metal-to-ligand charge-transfer (MLCT) excited state. Energy transfer to the covalently appended anthracene is followed by the growth of the anthracene excited state absorption at 425 nm, and the simultaneous decay of the ^3MLCT absorption at 380 nm. The observed growth is biexponential, with the fast component attributed to energy transfer (19 ps), and the slow component arising from a combination of interligand electron transfer between the polypyridyl ligands and energy transfer (75 ps).

Microscopic description of pair transfer between two superfluid Fermi systems: Combining phase-space averaging and combinatorial techniques

NASA Astrophysics Data System (ADS)

Regnier, David; Lacroix, Denis; Scamps, Guillaume; Hashimoto, Yukio

2018-03-01

In a mean-field description of superfluidity, particle number and gauge angle are treated as quasiclassical conjugated variables. This level of description was recently used to describe nuclear reactions around the Coulomb barrier. Important effects of the relative gauge angle between two identical superfluid nuclei (symmetric collisions) on transfer probabilities and fusion barrier have been uncovered. A theory making contact with experiments should at least average over different initial relative gauge-angles. In the present work, we propose a new approach to obtain the multiple pair transfer probabilities between superfluid systems. This method, called phase-space combinatorial (PSC) technique, relies both on phase-space averaging and combinatorial arguments to infer the full pair transfer probability distribution at the cost of multiple mean-field calculations only. After benchmarking this approach in a schematic model, we apply it to the collision 20O+20O at various energies below the Coulomb barrier. The predictions for one pair transfer are similar to results obtained with an approximated projection method, whereas significant differences are found for two pairs transfer. Finally, we investigated the applicability of the PSC method to the contact between nonidentical superfluid systems. A generalization of the method is proposed and applied to the schematic model showing that the pair transfer probabilities are reasonably reproduced. The applicability of the PSC method to asymmetric nuclear collisions is investigated for the 14O+20O collision and it turns out that unrealistically small single- and multiple pair transfer probabilities are obtained. This is explained by the fact that relative gauge angle play in this case a minor role in the particle transfer process compared to other mechanisms, such as equilibration of the charge/mass ratio. We conclude that the best ground for probing gauge-angle effects in nuclear reaction and/or for applying the proposed PSC approach on pair transfer is the collisions of identical open-shell spherical nuclei.

Effects of variable specific heat on energy transfer in a high-temperature supersonic channel flow

NASA Astrophysics Data System (ADS)

Chen, Xiaoping; Li, Xiaopeng; Dou, Hua-Shu; Zhu, Zuchao

2018-05-01

An energy transfer mechanism in high-temperature supersonic turbulent flow for variable specific heat (VSH) condition through turbulent kinetic energy (TKE), mean kinetic energy (MKE), turbulent internal energy (TIE) and mean internal energy (MIE) is proposed. The similarities of energy budgets between VSH and constant specific heat (CSH) conditions are investigated by introducing a vibrational energy excited degree and considering the effects of fluctuating specific heat. Direct numerical simulation (DNS) of temporally evolving high-temperature supersonic turbulent channel flow is conducted at Mach number 3.0 and Reynolds number 4800 combined with a constant dimensional wall temperature 1192.60 K for VSH and CSH conditions to validate the proposed energy transfer mechanism. The differences between the terms in the two kinetic energy budgets for VSH and CSH conditions are small; however, the magnitude of molecular diffusion term for VSH condition is significantly smaller than that for CSH condition. The non-negligible energy transfer is obtained after neglecting several small terms of diffusion, dissipation and compressibility related. The non-negligible energy transfer involving TIE includes three processes, in which energy can be gained from TKE and MIE and lost to MIE. The same non-negligible energy transfer through TKE, MKE and MIE is observed for both the conditions.

Miniature fiber optic spectrometer-based quantitative fluorescence resonance energy transfer measurement in single living cells.

PubMed

Chai, Liuying; Zhang, Jianwei; Zhang, Lili; Chen, Tongsheng

2015-03-01

Spectral measurement of fluorescence resonance energy transfer (FRET), spFRET, is a widely used FRET quantification method in living cells today. We set up a spectrometer-microscope platform that consists of a miniature fiber optic spectrometer and a widefield fluorescence microscope for the spectral measurement of absolute FRET efficiency (E) and acceptor-to-donor concentration ratio (R(C)) in single living cells. The microscope was used for guiding cells and the spectra were simultaneously detected by the miniature fiber optic spectrometer. Moreover, our platform has independent excitation and emission controllers, so different excitations can share the same emission channel. In addition, we developed a modified spectral FRET quantification method (mlux-FRET) for the multiple donors and multiple acceptors FRET construct (mD∼nA) sample, and we also developed a spectra-based 2-channel acceptor-sensitized FRET quantification method (spE-FRET). We implemented these modified FRET quantification methods on our platform to measure the absolute E and R(C) values of tandem constructs with different acceptor/donor stoichiometries in single living Huh-7 cells.

Food Antioxidants: Chemical Insights at the Molecular Level.

PubMed

Galano, Annia; Mazzone, Gloria; Alvarez-Diduk, Ruslán; Marino, Tiziana; Alvarez-Idaboy, J Raúl; Russo, Nino

2016-01-01

In this review, we briefly summarize the reliability of the density functional theory (DFT)-based methods to accurately predict the main antioxidant properties and the reaction mechanisms involved in the free radical-scavenging reactions of chemical compounds present in food. The analyzed properties are the bond dissociation energies, in particular those involving OH bonds, electron transfer enthalpies, adiabatic ionization potentials, and proton affinities. The reaction mechanisms are hydrogen-atom transfer, proton-coupled electron transfer, radical adduct formation, single electron transfer, sequential electron proton transfer, proton-loss electron transfer, and proton-loss hydrogen-atom transfer. Furthermore, the chelating ability of these compounds and its role in decreasing or inhibiting the oxidative stress induced by Fe(III) and Cu(II) are considered. Comparisons between theoretical and experimental data confirm that modern theoretical tools are not only able to explain controversial experimental facts but also to predict chemical behavior.

Detumbling of a rigid spacecraft via torque wheel assisted gyroscopic motion

NASA Astrophysics Data System (ADS)

Lin, Yiing-Yuh; Wang, Chin-Tzuo

2014-01-01

A time and energy efficient two-part method for detumbling a rigid spacecraft using an onboard torque wheel and a set of three-axis magnetic torquer is presented in this paper. Part-1 of the method manipulates the speed of the wheel, whose spin axis is parallel to a designated body axis of a tumbling spacecraft, and induces a desired gyroscopic-like motion to align the designated axis with its total angular momentum, H. The procedure in effect detumbles the spacecraft to rotate about the designated axis and distributes H, which is conserved during this control period, between the body and the wheel. After the alignment is achieved, Part-2 control, activated with a specified momentum transfer parameter, η, can either quickly stop the body rotation by transferring its angular momentum to the wheel or offload most of the momentum into space, using the wheel and the magnetic torquer. Convergence criteria and control laws for both parts are derived from the Lyapunov stability analysis and the method of feedback linearization. The wheel performs as a momentum storing and transferring device regulating the angular momentum between the wheel and the body. It can also provide gyroscopic stiffness to stabilize the system while the magnetic torquer is offloading the momentum. Simulation results from the included cases indicate that significantly fast detumbling of the spacecraft can be achieved with Part-1 of the proposed method. The results also show that, under the same condition, either by transferring almost all H to the wheel or dumping it, the two-part method, with a chosen η and final residual momentum condition, requires much less time and energy needed than the B-dot method does. Moreover, the stability nature of the two-part method is heuristically substantiated as the wheel torques and the dipole moment were constrained in the simulation.

High Temperature Gas Energy Transfer.

DTIC Science & Technology

1982-08-15

will be made. A theoretical model has been applied to the calculation of energy transfer amounts between molecules as a function of molecular size... theoretical analysis was given of shock tube data for high temperature gas reactions. The data were analyzed to show that colli- sional energy transfer...Systems by I. Oref and B. S. Rabiovitch. In this report a simple theoretical model describing energy transfer probabilities is given. Conservation of

Multiobjective Optimization of Low-Energy Trajectories Using Optimal Control on Dynamical Channels

NASA Technical Reports Server (NTRS)

Coffee, Thomas M.; Anderson, Rodney L.; Lo, Martin W.

2011-01-01

We introduce a computational method to design efficient low-energy trajectories by extracting initial solutions from dynamical channels formed by invariant manifolds, and improving these solutions through variational optimal control. We consider trajectories connecting two unstable periodic orbits in the circular restricted 3-body problem (CR3BP). Our method leverages dynamical channels to generate a range of solutions, and approximates the areto front for impulse and time of flight through a multiobjective optimization of these solutions based on primer vector theory. We demonstrate the application of our method to a libration orbit transfer in the Earth-Moon system.

Heat Transfer and Fluid Mechanics Institute, Meeting, 25th, University of California, Davis, Calif., June 21-23, 1976, Proceedings

NASA Technical Reports Server (NTRS)

Mckillop, A. A.; Baughn, J. W.; Dwyer, H. A.

1976-01-01

Major research advances in heat transfer and fluid dynamics are outlined, with particular reference to relevant energy problems. Of significant importance are such topics as synthetic fuels in combustion, turbulence models, combustion modeling, numerical methods for interacting boundary layers, and light-scattering diagnostics for gases. The discussion covers thermal convection, two-phase flow and boiling heat transfer, turbulent flows, combustion, and aerospace heat transfer problems. Other areas discussed include compressible flows, fluid mechanics and drag, and heat exchangers. Featured topics comprise heat and salt transfer in double-diffusive systems, limits of boiling heat transfer in a liquid-filled enclosure, investigation of buoyancy-induced flow stratification in a cylindrical plenum, and digital algorithms for dynamic analysis of a heat exchanger. Individual items are announced in this issue.

10 CFR 490.506 - Alternative fueled vehicle credit transfers.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 3 2011-01-01 2011-01-01 false Alternative fueled vehicle credit transfers. 490.506 Section 490.506 Energy DEPARTMENT OF ENERGY ENERGY CONSERVATION ALTERNATIVE FUEL TRANSPORTATION PROGRAM Alternative Fueled Vehicle Credit Program § 490.506 Alternative fueled vehicle credit transfers. (a) Any fleet...

10 CFR 490.506 - Alternative fueled vehicle credit transfers.

Code of Federal Regulations, 2013 CFR

2013-01-01

... 10 Energy 3 2013-01-01 2013-01-01 false Alternative fueled vehicle credit transfers. 490.506 Section 490.506 Energy DEPARTMENT OF ENERGY ENERGY CONSERVATION ALTERNATIVE FUEL TRANSPORTATION PROGRAM Alternative Fueled Vehicle Credit Program § 490.506 Alternative fueled vehicle credit transfers. (a) Any fleet...

10 CFR 490.506 - Alternative fueled vehicle credit transfers.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 3 2010-01-01 2010-01-01 false Alternative fueled vehicle credit transfers. 490.506 Section 490.506 Energy DEPARTMENT OF ENERGY ENERGY CONSERVATION ALTERNATIVE FUEL TRANSPORTATION PROGRAM Alternative Fueled Vehicle Credit Program § 490.506 Alternative fueled vehicle credit transfers. (a) Any fleet...

10 CFR 490.506 - Alternative fueled vehicle credit transfers.

Code of Federal Regulations, 2012 CFR

2012-01-01

... 10 Energy 3 2012-01-01 2012-01-01 false Alternative fueled vehicle credit transfers. 490.506 Section 490.506 Energy DEPARTMENT OF ENERGY ENERGY CONSERVATION ALTERNATIVE FUEL TRANSPORTATION PROGRAM Alternative Fueled Vehicle Credit Program § 490.506 Alternative fueled vehicle credit transfers. (a) Any fleet...

10 CFR 490.506 - Alternative fueled vehicle credit transfers.

Code of Federal Regulations, 2014 CFR

2014-01-01

... 10 Energy 3 2014-01-01 2014-01-01 false Alternative fueled vehicle credit transfers. 490.506 Section 490.506 Energy DEPARTMENT OF ENERGY ENERGY CONSERVATION ALTERNATIVE FUEL TRANSPORTATION PROGRAM Alternative Fueled Vehicle Credit Program § 490.506 Alternative fueled vehicle credit transfers. (a) Any fleet...

Assessing Cardiac Metabolism: A Scientific Statement From the American Heart Association.

PubMed

Taegtmeyer, Heinrich; Young, Martin E; Lopaschuk, Gary D; Abel, E Dale; Brunengraber, Henri; Darley-Usmar, Victor; Des Rosiers, Christine; Gerszten, Robert; Glatz, Jan F; Griffin, Julian L; Gropler, Robert J; Holzhuetter, Hermann-Georg; Kizer, Jorge R; Lewandowski, E Douglas; Malloy, Craig R; Neubauer, Stefan; Peterson, Linda R; Portman, Michael A; Recchia, Fabio A; Van Eyk, Jennifer E; Wang, Thomas J

2016-05-13

In a complex system of interrelated reactions, the heart converts chemical energy to mechanical energy. Energy transfer is achieved through coordinated activation of enzymes, ion channels, and contractile elements, as well as structural and membrane proteins. The heart's needs for energy are difficult to overestimate. At a time when the cardiovascular research community is discovering a plethora of new molecular methods to assess cardiac metabolism, the methods remain scattered in the literature. The present statement on "Assessing Cardiac Metabolism" seeks to provide a collective and curated resource on methods and models used to investigate established and emerging aspects of cardiac metabolism. Some of those methods are refinements of classic biochemical tools, whereas most others are recent additions from the powerful tools of molecular biology. The aim of this statement is to be useful to many and to do justice to a dynamic field of great complexity. © 2016 American Heart Association, Inc.

Assessing Cardiac Metabolism

PubMed Central

Taegtmeyer, Heinrich; Young, Martin E.; Lopaschuk, Gary D.; Abel, E. Dale; Brunengraber, Henri; Darley-Usmar, Victor; Des Rosiers, Christine; Gerszten, Robert; Glatz, Jan F.; Griffin, Julian L.; Gropler, Robert J.; Holzhuetter, Hermann-Georg; Kizer, Jorge R.; Lewandowski, E. Douglas; Malloy, Craig R.; Neubauer, Stefan; Peterson, Linda R.; Portman, Michael A.; Recchia, Fabio A.; Van Eyk, Jennifer E.; Wang, Thomas J.

2016-01-01

In a complex system of interrelated reactions, the heart converts chemical energy to mechanical energy. Energy transfer is achieved through coordinated activation of enzymes, ion channels, and contractile elements, as well as structural and membrane proteins. The heart’s needs for energy are difficult to overestimate. At a time when the cardiovascular research community is discovering a plethora of new molecular methods to assess cardiac metabolism, the methods remain scattered in the literature. The present statement on “Assessing Cardiac Metabolism” seeks to provide a collective and curated resource on methods and models used to investigate established and emerging aspects of cardiac metabolism. Some of those methods are refinements of classic biochemical tools, whereas most others are recent additions from the powerful tools of molecular biology. The aim of this statement is to be useful to many and to do justice to a dynamic field of great complexity. PMID:27012580

Error-based Extraction of States and Energy Landscapes from Experimental Single-Molecule Time-Series

NASA Astrophysics Data System (ADS)

Taylor, J. Nicholas; Li, Chun-Biu; Cooper, David R.; Landes, Christy F.; Komatsuzaki, Tamiki

2015-03-01

Characterization of states, the essential components of the underlying energy landscapes, is one of the most intriguing subjects in single-molecule (SM) experiments due to the existence of noise inherent to the measurements. Here we present a method to extract the underlying state sequences from experimental SM time-series. Taking into account empirical error and the finite sampling of the time-series, the method extracts a steady-state network which provides an approximation of the underlying effective free energy landscape. The core of the method is the application of rate-distortion theory from information theory, allowing the individual data points to be assigned to multiple states simultaneously. We demonstrate the method's proficiency in its application to simulated trajectories as well as to experimental SM fluorescence resonance energy transfer (FRET) trajectories obtained from isolated agonist binding domains of the AMPA receptor, an ionotropic glutamate receptor that is prevalent in the central nervous system.

An Efficient Monte Carlo Method for Modeling Radiative Transfer in Protoplanetary Disks

NASA Technical Reports Server (NTRS)

Kim, Stacy

2011-01-01

Monte Carlo methods have been shown to be effective and versatile in modeling radiative transfer processes to calculate model temperature profiles for protoplanetary disks. Temperatures profiles are important for connecting physical structure to observation and for understanding the conditions for planet formation and migration. However, certain areas of the disk such as the optically thick disk interior are under-sampled, or are of particular interest such as the snow line (where water vapor condenses into ice) and the area surrounding a protoplanet. To improve the sampling, photon packets can be preferentially scattered and reemitted toward the preferred locations at the cost of weighting packet energies to conserve the average energy flux. Here I report on the weighting schemes developed, how they can be applied to various models, and how they affect simulation mechanics and results. We find that improvements in sampling do not always imply similar improvements in temperature accuracies and calculation speeds.

Effects of tunnelling and asymmetry for system-bath models of electron transfer

NASA Astrophysics Data System (ADS)

Mattiat, Johann; Richardson, Jeremy O.

2018-03-01

We apply the newly derived nonadiabatic golden-rule instanton theory to asymmetric models describing electron-transfer in solution. The models go beyond the usual spin-boson description and have anharmonic free-energy surfaces with different values for the reactant and product reorganization energies. The instanton method gives an excellent description of the behaviour of the rate constant with respect to asymmetry for the whole range studied. We derive a general formula for an asymmetric version of the Marcus theory based on the classical limit of the instanton and find that this gives significant corrections to the standard Marcus theory. A scheme is given to compute this rate based only on equilibrium simulations. We also compare the rate constants obtained by the instanton method with its classical limit to study the effect of tunnelling and other quantum nuclear effects. These quantum effects can increase the rate constant by orders of magnitude.

Perpetual Motion with Maxwell's Demon

NASA Astrophysics Data System (ADS)

Gordon, Lyndsay G. M.

2002-11-01

A method for producing a temperature gradient by Brownian motion in an equilibrated isolated system composed of two fluid compartments and a separating adiabatic membrane is discussed. This method requires globular protein molecules, partially embedded in the membrane, to alternate between two conformations which lie on opposite sides of the membrane. The greater part of each conformer is bathed by one of the fluids and rotates in Brownian motion around its axis, perpendicular to the membrane. Rotational energy is transferred through the membrane during conformational changes. Angular momentum is conserved during the transitions. The energy flow becomes asymmetrical when the conformational changes of the protein are sterically hindered by two of its side-chains, the positions of which are affected by the angular velocity of the rotor. The heat flow increases the temperature gradient in contravention of the Second Law. A second hypothetical model which illustrates solute transfer at variance with the Second Law is also discussed.

Visual prosthesis wireless energy transfer system optimal modeling.

PubMed

Li, Xueping; Yang, Yuan; Gao, Yong

2014-01-16

Wireless energy transfer system is an effective way to solve the visual prosthesis energy supply problems, theoretical modeling of the system is the prerequisite to do optimal energy transfer system design. On the basis of the ideal model of the wireless energy transfer system, according to visual prosthesis application condition, the system modeling is optimized. During the optimal modeling, taking planar spiral coils as the coupling devices between energy transmitter and receiver, the effect of the parasitic capacitance of the transfer coil is considered, and especially the concept of biological capacitance is proposed to consider the influence of biological tissue on the energy transfer efficiency, resulting in the optimal modeling's more accuracy for the actual application. The simulation data of the optimal model in this paper is compared with that of the previous ideal model, the results show that under high frequency condition, the parasitic capacitance of inductance and biological capacitance considered in the optimal model could have great impact on the wireless energy transfer system. The further comparison with the experimental data verifies the validity and accuracy of the optimal model proposed in this paper. The optimal model proposed in this paper has a higher theoretical guiding significance for the wireless energy transfer system's further research, and provide a more precise model reference for solving the power supply problem in visual prosthesis clinical application.

Classical Trajectory Study of Collision Energy Transfer between Ne and C2H2 on a Full Dimensional Accurate Potential Energy Surface.

PubMed

Liu, Yang; Huang, Yin; Ma, Jianyi; Li, Jun

2018-02-15

Collision energy transfer plays an important role in gas phase reaction kinetics and relaxation of excited molecules. However, empirical treatments are generally adopted for the collisional energy transfer in the master equation based approach. In this work, classical trajectory approach is employed to investigate the collision energy transfer dynamics in the C 2 H 2 -Ne system. The entire potential energy surface is described as the sum of the C 2 H 2 potential and interaction potential between C 2 H 2 and Ne. It is highlighted that both parts of the entire potential are highly accurate. In particular, the interaction potential is fit to ∼41 300 configurations determined at the level of CCSD(T)-F12a/cc-pCVTZ-F12 with the counterpoise correction. Collision energy transfer dynamics are then carried out on this benchmark potential and the widely used Lennard-Jones and Buckingham interaction potentials. Energy transfers and related probability densities at different collisional energies are reported and discussed.

Laboratory evaluation of thermal protective clothing performance upon hot liquid splash.

PubMed

Gholamreza, Farzan; Song, Guowen

2013-07-01

This study provides an understanding of heat and mass transfer through materials exposed to hot liquid splash, a relatively unexplored hazard in the safety clothing industry. Selected fabrics and layered systems were exposed to three hot liquids to study the effects of hot liquids and configuration. To explore the energy transfer mechanisms, a modified apparatus (based on ASTM F 2701-08) was developed to assess the protection performance provided by a fabric when exposed to a hot liquid. The modified test method allows measurement of the energy absorbed by the sensor, and with the use of a skin model, the time required to produce a second-degree burn injury was predicted. The preliminary testing demonstrated that mass transfer of the hot liquid through the fabric is the main factor contributing to burn injury. Key factors that determine the level of protection that a fabric system provides are summarized.

Energy dissipation/transfer and stable attitude of spatial on-orbit tethered system

NASA Astrophysics Data System (ADS)

Hu, Weipeng; Song, Mingzhe; Deng, Zichen

2018-01-01

For the Tethered Satellite System, the coupling between the platform system and the solar panel is a challenge in the dynamic analysis. In this paper, the coupling dynamic behaviors of the Tethered Satellite System that is idealized as a planar flexible damping beam-spring-mass composite system are investigated via a structure-preserving method. Considering the coupling between the plane motion of the system, the oscillation of the spring and the transverse vibration of the beam, the dynamic model of the composite system is established based on the Hamiltonian variational principle. A symplectic dimensionality reduction method is proposed to decouple the dynamic system into two subsystems approximately. Employing the complex structure-preserving approach presented in our previous work, numerical iterations are performed between the two subsystems with weak damping to study the energy dissipation/transfer in the composite system, the effect of the spring stiffness on the energy distribution and the effect of the particle mass on the stability of the composite system. The numerical results show that: the energy transfer approach is uniquely determined by the initial attitude angle, while the energy dissipation speed is mainly depending on the initial attitude angle and the spring stiffness besides the weak damping. In addition, the mass ratio between the platform system and the solar panel determines the stable state as well as the time needed to reach the stable state of the composite system. The numerical approach presented in this paper provides a new way to deal with the coupling dynamic system and the conclusions obtained give some useful advices on the overall design of the Tethered Satellite System.

Bands dispersion and charge transfer in β-BeH2

NASA Astrophysics Data System (ADS)

Trivedi, D. K.; Galav, K. L.; Joshi, K. B.

2018-04-01

Predictive capabilities of ab-initio method are utilised to explore bands dispersion and charge transfer in β-BeH2. Investigations are carried out using the linear combination of atomic orbitals method at the level of density functional theory. The crystal structure and related parameters are settled by coupling total energy calculations with the Murnaghan equation of state. Electronic bands dispersion from PBE-GGA is reported. The PBE-GGA, and PBE0 hybrid functional, show that β-BeH2 is a direct gap semiconductor with 1.18 and 2.40 eV band gap. The band gap slowly decreases with pressure and beyond l00 GPa overlap of conduction and valence bands at the r point is observed. Charge transfer is studied by means of Mullikan population analysis.

Vibronic coupling explains the ultrafast carotenoid-to-bacteriochlorophyll energy transfer in natural and artificial light harvesters

NASA Astrophysics Data System (ADS)

Perlík, Václav; Seibt, Joachim; Cranston, Laura J.; Cogdell, Richard J.; Lincoln, Craig N.; Savolainen, Janne; Šanda, František; Mančal, Tomáš; Hauer, Jürgen

2015-06-01

The initial energy transfer steps in photosynthesis occur on ultrafast timescales. We analyze the carotenoid to bacteriochlorophyll energy transfer in LH2 Marichromatium purpuratum as well as in an artificial light-harvesting dyad system by using transient grating and two-dimensional electronic spectroscopy with 10 fs time resolution. We find that Förster-type models reproduce the experimentally observed 60 fs transfer times, but overestimate coupling constants, which lead to a disagreement with both linear absorption and electronic 2D-spectra. We show that a vibronic model, which treats carotenoid vibrations on both electronic ground and excited states as part of the system's Hamiltonian, reproduces all measured quantities. Importantly, the vibronic model presented here can explain the fast energy transfer rates with only moderate coupling constants, which are in agreement with structure based calculations. Counterintuitively, the vibrational levels on the carotenoid electronic ground state play the central role in the excited state population transfer to bacteriochlorophyll; resonance between the donor-acceptor energy gap and the vibrational ground state energies is the physical basis of the ultrafast energy transfer rates in these systems.

Definition and determination of the triplet-triplet energy transfer reaction coordinate.

PubMed

Zapata, Felipe; Marazzi, Marco; Castaño, Obis; Acuña, A Ulises; Frutos, Luis Manuel

2014-01-21

A definition of the triplet-triplet energy transfer reaction coordinate within the very weak electronic coupling limit is proposed, and a novel theoretical formalism is developed for its quantitative determination in terms of internal coordinates The present formalism permits (i) the separation of donor and acceptor contributions to the reaction coordinate, (ii) the identification of the intrinsic role of donor and acceptor in the triplet energy transfer process, and (iii) the quantification of the effect of every internal coordinate on the transfer process. This formalism is general and can be applied to classical as well as to nonvertical triplet energy transfer processes. The utility of the novel formalism is demonstrated here by its application to the paradigm of nonvertical triplet-triplet energy transfer involving cis-stilbene as acceptor molecule. In this way the effect of each internal molecular coordinate in promoting the transfer rate, from triplet donors in the low and high-energy limit, could be analyzed in detail.

Vented Chill / No-Vent Fill of Cryogenic Propellant Tanks

NASA Technical Reports Server (NTRS)

Rhys, Noah O.; Foster, Lee W.; Martin, Adam K.; Stephens, Jonathan R.

2016-01-01

Architectures for extended duration missions often include an on-orbit replenishment of the space vehicle's cryogenic liquid propellants. Such a replenishment could be accomplished via a tank-to-tank transfer from a dedicated tanker or a more permanent propellant depot storage tank. Minimizing the propellant loss associated with transfer line and receiver propellant tank thermal conditioning is essential for mass savings. A new methodology for conducting tank-to-tank transfer while minimizing such losses has been demonstrated. Charge-Hold-Vent is the traditional methodology for conducting a tank-to-tank propellant transfer. A small amount of cryogenic liquid is introduced to chill the transfer line and propellant tank. As the propellant absorbs heat and undergoes a phase change, the tank internal pressure increases. The tank is then vented to relieve pressure prior to another charge of cryogenic liquid being introduced. This cycle is repeated until the transfer lines and tank are sufficiently chilled and the replenishment of the propellant tank is complete. This method suffers inefficiencies due to multiple chill and vent cycles within the transfer lines and associated feed system components. Additionally, this system requires precise measuring of cryogenic fluid delivery for each transfer, multiple valve cycling events, and other complexities associated with cycled operations. To minimize propellant loss and greatly simplify on-orbit operations, an alternate methodology has been designed and demonstrated. The Vented Chill / No Vent Fill method is a simpler, constant flow approach in which the propellant tank and transfer lines are only chilled once. The receiver tank is continuously vented as cryogenic liquid chills the transfer lines, tank mass and ullage space. Once chilled sufficiently, the receiver tank valve is closed and the tank is completely filled. Interestingly, the vent valve can be closed prior to receiver tank components reaching liquid saturation temperature. An incomplete fill results if insufficient energy is removed from the tank's thermal mass and ullage space. The key to successfully conducting the no vent fill is to assure that sufficient energy is removed from the system prior to closing the receiver tank vent valve. This paper will provide a description of the transfer methodology and test article, and will provide a discussion of test results.

A thermal extrapolation method for the effective temperatures and internal energies of activated ions

NASA Astrophysics Data System (ADS)

Meot-Ner (Mautner), Michael; Somogyi, Árpád

2007-11-01

The internal energies of dissociating ions, activated chemically or collisionally, can be estimated using the kinetics of thermal dissociation. The thermal Arrhenius parameters can be combined with the observed dissociation rate of the activated ions using kdiss = Athermalexp(-Ea,thermal/RTeff). This Arrhenius-type relation yields the effective temperature, Teff, at which the ions would dissociate thermally at the same rate, or yield the same product distributions, as the activated ions. In turn, Teff is used to calculate the internal energy of the ions and the energy deposited by the activation process. The method yields an energy deposition efficiency of 10% for a chemical ionization proton transfer reaction and 8-26% for the surface collisions of various peptide ions. Internal energies of ions activated by chemical ionization or by gas phase collisions, and of ions produced by desorption methods such as fast atom bombardment, can be also evaluated. Thermal extrapolation is especially useful for ion-molecule reaction products and for biological ions, where other methods to evaluate internal energies are laborious or unavailable.

Wireless power transfer to deep-tissue microimplants

PubMed Central

Yeh, Alexander J.; Neofytou, Evgenios; Kim, Sanghoek; Tanabe, Yuji; Patlolla, Bhagat; Beygui, Ramin E.; Poon, Ada S. Y.

2014-01-01

The ability to implant electronic systems in the human body has led to many medical advances. Progress in semiconductor technology paved the way for devices at the scale of a millimeter or less (“microimplants”), but the miniaturization of the power source remains challenging. Although wireless powering has been demonstrated, energy transfer beyond superficial depths in tissue has so far been limited by large coils (at least a centimeter in diameter) unsuitable for a microimplant. Here, we show that this limitation can be overcome by a method, termed midfield powering, to create a high-energy density region deep in tissue inside of which the power-harvesting structure can be made extremely small. Unlike conventional near-field (inductively coupled) coils, for which coupling is limited by exponential field decay, a patterned metal plate is used to induce spatially confined and adaptive energy transport through propagating modes in tissue. We use this method to power a microimplant (2 mm, 70 mg) capable of closed-chest wireless control of the heart that is orders of magnitude smaller than conventional pacemakers. With exposure levels below human safety thresholds, milliwatt levels of power can be transferred to a deep-tissue (>5 cm) microimplant for both complex electronic function and physiological stimulation. The approach developed here should enable new generations of implantable systems that can be integrated into the body at minimal cost and risk. PMID:24843161

Wireless power transfer to deep-tissue microimplants.

PubMed

Ho, John S; Yeh, Alexander J; Neofytou, Evgenios; Kim, Sanghoek; Tanabe, Yuji; Patlolla, Bhagat; Beygui, Ramin E; Poon, Ada S Y

2014-06-03

The ability to implant electronic systems in the human body has led to many medical advances. Progress in semiconductor technology paved the way for devices at the scale of a millimeter or less ("microimplants"), but the miniaturization of the power source remains challenging. Although wireless powering has been demonstrated, energy transfer beyond superficial depths in tissue has so far been limited by large coils (at least a centimeter in diameter) unsuitable for a microimplant. Here, we show that this limitation can be overcome by a method, termed midfield powering, to create a high-energy density region deep in tissue inside of which the power-harvesting structure can be made extremely small. Unlike conventional near-field (inductively coupled) coils, for which coupling is limited by exponential field decay, a patterned metal plate is used to induce spatially confined and adaptive energy transport through propagating modes in tissue. We use this method to power a microimplant (2 mm, 70 mg) capable of closed-chest wireless control of the heart that is orders of magnitude smaller than conventional pacemakers. With exposure levels below human safety thresholds, milliwatt levels of power can be transferred to a deep-tissue (>5 cm) microimplant for both complex electronic function and physiological stimulation. The approach developed here should enable new generations of implantable systems that can be integrated into the body at minimal cost and risk.

Intramolecular energy transfer and mode-specific effects in unimolecular reactions of 1,2-difluoroethane

NASA Astrophysics Data System (ADS)

Raff, Lionel M.

1989-06-01

The unimolecular decomposition reactions of 1,2-difluoroethane upon mode-specific excitation to a total internal energy of 7.5 eV are investigated using classical trajectory methods and a previously formulated empirical potential-energy surface. The decomposition channels for 1,2-difluoroethane are, in order of importance, four-center HF elimination, C-C bond rupture, and hydrogen-atom dissociation. This order is found to be independent of the particular vibrational mode excited. Neither fluorine-atom nor F2 elimination reactions are ever observed even though these dissociation channels are energetically open. For four-center HF elimination, the average fraction of the total energy partitioned into internal HF motion varies between 0.115-0.181 depending upon the particular vibrational mode initially excited. The internal energy of the fluoroethylene product lies in the range 0.716-0.776. Comparison of the present results with those previously obtained for a random distribution of the initial 1,2-difluoroethane internal energy [J. Phys. Chem. 92, 5111 (1988)], shows that numerous mode-specific effects are present in these reactions in spite of the fact that intramolecular energy transfer rates for this system are 5.88-25.5 times faster than any of the unimolecular reaction rates. Mode-specific excitation always leads to a total decomposition rate significantly larger than that obtained for a random distribution of the internal energy. Excitation of different 1,2-difluoroethane vibrational modes is found to produce as much as a 51% change in the total decomposition rate. Mode-specific effects are also seen in the product energy partitioning. The rate coefficients for decomposition into the various channels are very sensitive to the particular mode excited. A comparison of the calculated mode-specific effects with the previously determined mode-to-mode energy transfer rate coefficients [J. Chem. Phys. 89, 5680 (1988)] shows that, to some extent, the presence of mode-specific chemistry is correlated with the magnitude of the energy transfer rate. However, the particular pathways for energy flow seem to be more important than the magnitude of the rate coefficients. It is suggested that the propensity for the energy to remain isolated in small subset of modes, such as the CH2F deformation modes or the rocking modes, is primarily responsible for the observation of mode-specific chemistry. The results clearly demonstrate that an intramolecular energy transfer rate that is fast relative to the unimolecular reaction rate is not a sufficient condition to ensure the absence of mode-specific chemical effects.

Assessment of the Subgrid-Scale Models at Low and High Reynolds Numbers

NASA Technical Reports Server (NTRS)

Horiuti, K.

1996-01-01

Accurate SGS models must be capable of correctly representing the energy transfer between GS and SGS. Recent direct assessment of the energy transfer carried out using direct numerical simulation (DNS) data for wall-bounded flows revealed that the energy exchange is not unidirectional. Although GS kinetic energy is transferred to the SGS (forward scatter (F-scatter) on average, SGS energy is also transferred to the GS. The latter energy exchange (backward scatter (B-scatter) is very significant, i.e., the local energy exchange can be backward nearly as often as forward and the local rate of B-scatter is considerably higher than the net rate of energy dissipation.

Energy transfer upon collision of selectively excited CO2 molecules: State-to-state cross sections and probabilities for modeling of atmospheres and gaseous flows.

PubMed

Lombardi, A; Faginas-Lago, N; Pacifici, L; Grossi, G

2015-07-21

Carbon dioxide molecules can store and release tens of kcal/mol upon collisions, and such an energy transfer strongly influences the energy disposal and the chemical processes in gases under the extreme conditions typical of plasmas and hypersonic flows. Moreover, the energy transfer involving CO2 characterizes the global dynamics of the Earth-atmosphere system and the energy balance of other planetary atmospheres. Contemporary developments in kinetic modeling of gaseous mixtures are connected to progress in the description of the energy transfer, and, in particular, the attempts to include non-equilibrium effects require to consider state-specific energy exchanges. A systematic study of the state-to-state vibrational energy transfer in CO2 + CO2 collisions is the focus of the present work, aided by a theoretical and computational tool based on quasiclassical trajectory simulations and an accurate full-dimension model of the intermolecular interactions. In this model, the accuracy of the description of the intermolecular forces (that determine the probability of energy transfer in molecular collisions) is enhanced by explicit account of the specific effects of the distortion of the CO2 structure due to vibrations. Results show that these effects are important for the energy transfer probabilities. Moreover, the role of rotational and vibrational degrees of freedom is found to be dominant in the energy exchange, while the average contribution of translations, under the temperature and energy conditions considered, is negligible. Remarkable is the fact that the intramolecular energy transfer only involves stretching and bending, unless one of the colliding molecules has an initial symmetric stretching quantum number greater than a threshold value estimated to be equal to 7.

Energy transfer and energy absorption in photon interactions with matter revisited: A step-by-step illustrated approach

NASA Astrophysics Data System (ADS)

Abdel-Rahman, W.; Podgorsak, E. B.

2010-05-01

A clear understanding of energy transfer and energy absorption in photon interactions with matter is essential for the understanding of radiation dosimetry and development of new dosimetry techniques. The concepts behind the two quantities have been enunciated many years ago and described in many scientific papers, review articles, and textbooks. Data dealing with energy transfer and energy absorption as well as the associated mass energy transfer coefficient and the mass energy absorption coefficient are readily available in web-based tabular forms. However, tables, even when available in detailed and easy to access form, do not lend themselves to serve as visual aid to promote better understanding of the dosimetric quantities related to energy transfer and energy absorption as well as their relationship to the photon energy and absorber atomic number. This paper uses graphs and illustrations, in addition to well-known mathematical relationships, to guide the reader in a systematic manner through the various stages involved in the derivation of energy absorbed in medium and its associated quantity, the mass energy absorption coefficient, from the mass attenuation coefficient.

Luminescent properties and energy transfer in the green phosphors LaBSiO5:Tb3+, Ce3+.

PubMed

Wang, Zhengliang; Cheng, Ping; He, Pei; Liu, Yong; Zhou, Yayun; Zhou, Qiang

2015-09-01

LaBSiO5 phosphors doped with Ce(3+) and Tb(3+) were synthesized using the conventional solid-state method at 1100 °C. The phase purity and luminescent properties of these phosphors are investigated. LaBSiO5:Tb(3+) phosphors show intense green emission, and LaBSiO5 phosphors doped with Ce(3+) show blue-violet emission under UV light excitation. LaBSiO5 phosphors co-doped with Ce(3+) and Tb(3+) exhibit blue-violet and green emission under excitation by UV light. The blue-violet emission is due to the 5d-4f transition of Ce(3+) and the green emission is ascribed to the (5) D4 → (7) F5 transition of Tb(3+). The spectral overlap between the excitation band of Tb(3+) and the emission band of Ce(3+) supports the occurrence of energy transfer from Ce(3+) to Tb(3+), and the energy transfer process was investigated. Copyright © 2014 John Wiley & Sons, Ltd.

Maximizing kinetic energy transfer in one-dimensional many-body collisions

NASA Astrophysics Data System (ADS)

Ricardo, Bernard; Lee, Paul

2015-03-01

The main problem discussed in this paper involves a simple one-dimensional two-body collision, in which the problem can be extended into a chain of one-dimensional many-body collisions. The result is quite interesting, as it provides us with a thorough mathematical understanding that will help in designing a chain system for maximum energy transfer for a range of collision types. In this paper, we will show that there is a way to improve the kinetic energy transfer between two masses, and the idea can be applied recursively. However, this method only works for a certain range of collision types, which is indicated by a range of coefficients of restitution. Although the concept of momentum, elastic and inelastic collision, as well as Newton’s laws, are taught in junior college physics, especially in Singapore schools, students in this level are not expected to be able to do this problem quantitatively, as it requires rigorous mathematics, including calculus. Nevertheless, this paper provides nice analytical steps that address some common misconceptions in students’ way of thinking about one-dimensional collisions.

A Novel Wireless Power Transfer-Based Weighed Clustering Cooperative Spectrum Sensing Method for Cognitive Sensor Networks.

PubMed

Liu, Xin

2015-10-30

In a cognitive sensor network (CSN), the wastage of sensing time and energy is a challenge to cooperative spectrum sensing, when the number of cooperative cognitive nodes (CNs) becomes very large. In this paper, a novel wireless power transfer (WPT)-based weighed clustering cooperative spectrum sensing model is proposed, which divides all the CNs into several clusters, and then selects the most favorable CNs as the cluster heads and allows the common CNs to transfer the received radio frequency (RF) energy of the primary node (PN) to the cluster heads, in order to supply the electrical energy needed for sensing and cooperation. A joint resource optimization is formulated to maximize the spectrum access probability of the CSN, through jointly allocating sensing time and clustering number. According to the resource optimization results, a clustering algorithm is proposed. The simulation results have shown that compared to the traditional model, the cluster heads of the proposed model can achieve more transmission power and there exists optimal sensing time and clustering number to maximize the spectrum access probability.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ivanov, Sergei D., E-mail: sergei.ivanov@unirostock.de; Grant, Ian M.; Marx, Dominik

With the goal of computing quantum free energy landscapes of reactive (bio)chemical systems in multi-dimensional space, we combine the metadynamics technique for sampling potential energy surfaces with the ab initio path integral approach to treating nuclear quantum motion. This unified method is applied to the double proton transfer process in the formic acid dimer (FAD), in order to study the nuclear quantum effects at finite temperatures without imposing a one-dimensional reaction coordinate or reducing the dimensionality. Importantly, the ab initio path integral metadynamics technique allows one to treat the hydrogen bonds and concomitant proton transfers in FAD strictly independently andmore » thus provides direct access to the much discussed issue of whether the double proton transfer proceeds via a stepwise or concerted mechanism. The quantum free energy landscape we compute for this H-bonded molecular complex reveals that the two protons move in a concerted fashion from initial to product state, yet world-line analysis of the quantum correlations demonstrates that the protons are as quantum-uncorrelated at the transition state as they are when close to the equilibrium structure.« less

Temperature measurements of micro-droplets using pulsed 2-color laser-induced fluorescence with MDR-enhanced energy transfer

NASA Astrophysics Data System (ADS)

Palmer, Johannes; Reddemann, Manuel A.; Kirsch, Valeri; Kneer, Reinhold

2016-12-01

In this work, a new measurement system is presented for studying temperature of micro-droplets by pulsed 2-color laser-induced fluorescence. Pulsed fluorescence excitation allows motion blur suppression and thus simultaneous measurements of droplet size, velocity and temperature. However, high excitation intensities of pulsed lasers lead to morphology-dependent resonances inside micro-droplets, which are accompanied by disruptive stimulated emission. Investigations showed that stimulated emission can be avoided by enhanced energy transfer via an additional dye. The suitability and accuracy of the new pulsed method are verified on the basis of a spectroscopic analysis and comparison to continuously excited 2-color laser-induced fluorescence.

Chemiluminescence studies between aqueous phase synthesized mercaptosuccinic acid capped cadmium telluride quantum dots and luminol-H2O2

NASA Astrophysics Data System (ADS)

Kaviyarasan, Kulandaivelu; Anandan, Sambandam; Mangalaraja, Ramalinga Viswanathan; Asiri, Abdullah M.; Wu, Jerry J.

2016-08-01

Mercaptosuccinic acid capped Cadmium telluride quantum dots have been successfully synthesized via aqueous phase method. The products were well characterized by a number of analytical techniques, including FT-IR, XRD, HRTEM, and a corrected particle size analysis by the statistical treatment of several AFM measurements. Chemiluminescence experiments were performed to explore the resonance energy transfer between chemiluminescence donor (luminol-H2O2 system) and acceptor CdTe QDs. The combination of such donor and acceptor dramatically reduce the fluorescence while compared to pristine CdTe QDs without any exciting light source, which is due to the occurrence of chemiluminescence resonance energy transfer (CRET) processes.

Coupled mode effects on energy transfer in weakly coupled, two-temperature plasmas

NASA Astrophysics Data System (ADS)

Vorberger, J.; Gericke, D. O.

2009-08-01

The effects of collective modes on the temperature relaxation in fully ionized, weakly coupled plasmas are investigated. A coupled mode (CM) formula for the electron-ion energy transfer is derived within the random phase approximation and it is shown how it can be evaluated using standard methods. The CM rates are considerably smaller than rates based on Fermi's golden rule for some parameters and identical for others. It is shown how the CM effects are connected to the occurrence of ion acoustic modes and when they occur. Interestingly, CM effects occur also for plasmas with very high electron temperatures; a regime, where the Landau-Spitzer approach is believed to be accurate.

A new silicon detector telescope for measuring the linear energy transfer distribution over the range from 0.2 to 400 keV/micrometer in space.

PubMed

Doke, T; Hayashi, T; Hasebe, N; Kikuchi, J; Kono, S; Murakami, T; Sakaguchi, T; Takahashi, K; Takashima, T

1996-12-01

A new telescope consisting of three two-dimensional position-sensitive silicon detectors which can measure the linear energy transfer (LET) distribution over the range from 0.2 to 400keV/micrometers has been developed as a real-time radiation monitor in manned spacecraft. First, the principle of LET measurement and its design method are described. Second, suitable electronic parameters for the LET measurement are experimentally determined. Finally the telescope performance is investigated by using, relativistic heavy ions. The first in-flight test of this type of telescope on the US Space Shuttle (STS-84) is scheduled for May, 1997.

Electron Capture in Slow Collisions of Si4+ With Atomic Hydrogen

NASA Astrophysics Data System (ADS)

Joseph, D. C.; Gu, J. P.; Saha, B. C.

2009-10-01

In recent years the charge transfer involving Si4+ and H at low energies has drawn considerable attention both theoretically and experimentally due to its importance not only in astronomical environments but also in modern semiconductor industries. Accurate information regarding its molecular structures and interactions are essential to understand the low energy collision dynamics. Ab initio calculations are performed using the multireference single- and double-excitation configuration-interaction (MRD-CI) method to evaluate potential energies. State selective cross sections are calculate using fully quantum and semi-classical molecular-orbital close coupling (MOCC) methods in the adiabatic representation. Detail results will be presented in the conference.

Methods of performing downhole operations using orbital vibrator energy sources

DOEpatents

Cole, Jack H.; Weinberg, David M.; Wilson, Dennis R.

2004-02-17

Methods of performing down hole operations in a wellbore. A vibrational source is positioned within a tubular member such that an annulus is formed between the vibrational source and an interior surface of the tubular member. A fluid medium, such as high bulk modulus drilling mud, is disposed within the annulus. The vibrational source forms a fluid coupling with the tubular member through the fluid medium to transfer vibrational energy to the tubular member. The vibrational energy may be used, for example, to free a stuck tubular, consolidate a cement slurry and/or detect voids within a cement slurry prior to the curing thereof.

Bioluminescence resonance energy transfer system for measuring dynamic protein-protein interactions in bacteria.

PubMed

Cui, Boyu; Wang, Yao; Song, Yunhong; Wang, Tietao; Li, Changfu; Wei, Yahong; Luo, Zhao-Qing; Shen, Xihui

2014-05-20

Protein-protein interactions are important for virtually every biological process, and a number of elegant approaches have been designed to detect and evaluate such interactions. However, few of these methods allow the detection of dynamic and real-time protein-protein interactions in bacteria. Here we describe a bioluminescence resonance energy transfer (BRET) system based on the bacterial luciferase LuxAB. We found that enhanced yellow fluorescent protein (eYFP) accepts the emission from LuxAB and emits yellow fluorescence. Importantly, BRET occurred when LuxAB and eYFP were fused, respectively, to the interacting protein pair FlgM and FliA. Furthermore, we observed sirolimus (i.e., rapamycin)-inducible interactions between FRB and FKBP12 and a dose-dependent abolishment of such interactions by FK506, the ligand of FKBP12. Using this system, we showed that osmotic stress or low pH efficiently induced multimerization of the regulatory protein OmpR and that the multimerization induced by low pH can be reversed by a neutralizing agent, further indicating the usefulness of this system in the measurement of dynamic interactions. This method can be adapted to analyze dynamic protein-protein interactions and the importance of such interactions in bacterial processes such as development and pathogenicity. Real-time measurement of protein-protein interactions in prokaryotes is highly desirable for determining the roles of protein complex in the development or virulence of bacteria, but methods that allow such measurement are not available. Here we describe the development of a bioluminescence resonance energy transfer (BRET) technology that meets this need. The use of endogenous excitation light in this strategy circumvents the requirement for the sophisticated instrument demanded by standard fluorescence resonance energy transfer (FRET). Furthermore, because the LuxAB substrate decanal is membrane permeable, the assay can be performed without lysing the bacterial cells, thus allowing the detection of protein-protein interactions in live bacterial cells. This BRET system added another useful tool to address important questions in microbiological studies. Copyright © 2014 Cui et al.

Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Lei; Jakowski, Jacek; Garashchuk, Sophya

The experimentally observed effect of selective deuterium substitution on the open circuit voltage for a blend of poly(3-hexylthiophene)(P3HT) and [6,6]-phenyl-C 61- butyric acid methyl ester (PCBM) (Nat. Commun. 5:3180, 2014) is explored using a 221-atom model of a polymer-wrapped PCBM molecule. We describe the protonic and deuteronic wavefunctions for the H/D isotopologues of the hexyl side chains within a Quantum Trajectory/Electronic Structure approach where the dynamics is performed with newly developed nonlinear corrections to the quantum forces, necessary to describe the nuclear wavefunctions; the classical forces are generated with a Density Functional Tight Binding method. We used the resulting protonicmore » and deuteronic time-dependent wavefunctions to assess the effects of isotopic substitution (deuteration) on the energy gaps relevant to the charge transfer for the donor and acceptor electronic states. Furthermore, while the isotope effect on the electronic energy levels is found negligible, the quantum-induced fluctuations of the energy gap between the charge transfer and charge separated states due to nuclear wavefunctions may account for experimental trends by promoting charge transfer in P3HT/PCBM and increasing charge recombination on the donor in the deuterium substituted P3HT/PCBM.« less

Understanding How Isotopes Affect Charge Transfer in P3HT/PCBM: A Quantum Trajectory-Electronic Structure Study with Nonlinear Quantum Corrections

DOE PAGES

Wang, Lei; Jakowski, Jacek; Garashchuk, Sophya; ...

2016-08-09

The experimentally observed effect of selective deuterium substitution on the open circuit voltage for a blend of poly(3-hexylthiophene)(P3HT) and [6,6]-phenyl-C 61- butyric acid methyl ester (PCBM) (Nat. Commun. 5:3180, 2014) is explored using a 221-atom model of a polymer-wrapped PCBM molecule. We describe the protonic and deuteronic wavefunctions for the H/D isotopologues of the hexyl side chains within a Quantum Trajectory/Electronic Structure approach where the dynamics is performed with newly developed nonlinear corrections to the quantum forces, necessary to describe the nuclear wavefunctions; the classical forces are generated with a Density Functional Tight Binding method. We used the resulting protonicmore » and deuteronic time-dependent wavefunctions to assess the effects of isotopic substitution (deuteration) on the energy gaps relevant to the charge transfer for the donor and acceptor electronic states. Furthermore, while the isotope effect on the electronic energy levels is found negligible, the quantum-induced fluctuations of the energy gap between the charge transfer and charge separated states due to nuclear wavefunctions may account for experimental trends by promoting charge transfer in P3HT/PCBM and increasing charge recombination on the donor in the deuterium substituted P3HT/PCBM.« less

Two-Photon Antenna-Core Oxygen Probe with Enhanced Performance

PubMed Central

2015-01-01

Recent development of two-photon phosphorescence lifetime microscopy (2PLM) of oxygen enabled first noninvasive high-resolution measurements of tissue oxygenation in vivo in 3D, providing valuable physiological information. The so far developed two-photon-enhanced phosphorescent probes comprise antenna-core constructs, in which two-photon absorbing chromophores (antenna) capture and channel excitation energy to a phosphorescent core (metalloporphyrin) via intramolecular excitation energy transfer (EET). These probes allowed demonstration of the methods’ potential; however, they suffer from a number of limitations, such as partial loss of emissivity to competing triplet state deactivation pathways (e.g., electron transfer) and suboptimal sensitivity to oxygen, thereby limiting spatial and temporal resolution of the method. Here we present a new probe, PtTCHP-C307, designed to overcome these limitations. The key improvements include significant increase in the phosphorescence quantum yield, higher efficiency of the antenna-core energy transfer, minimized quenching of the phosphorescence by electron transfer and increased signal dynamic range. For the same excitation flux, the new probe is able to produce up to 6-fold higher signal output than previously reported molecules. Performance of PtTCHP-C307 was demonstrated in vivo in pO2 measurements through the intact mouse skull into the bone marrow, where all blood cells are made from hematopoietic stem cells. PMID:24848643

Thermal performance analysis of a thermocline thermal energy storage system with FLiNaK molten salt

NASA Astrophysics Data System (ADS)

Liu, C.; Cheng, M. S.; Zhao, B. C.; Dai, Z. M.

2017-01-01

A thermocline thermal storage unit with a heat transfer fluid (HTF) of high-temperature molten salt is considered as one of the most promising methods of thermal storage due to its lower cost and smaller size. The main objective of this work is to analyze the transient behavior of the available molten salt FLiNaK used as the HTF in heat transfer and heat storage in a thermocline thermal energy storage (TES) system. Thermal characteristics including temperature profiles influenced by different inlet velocities of HTF and different void fractions of porous heat storage medium are analyzed. The numerical investigation on the heat storage and heat transfer characteristics of FLiINaK has been carried out. A comparison between two different molten salts, FLiNaK and Hitec, has been explored in this paper with regards to their charging and discharging operations. The results indicate the system with FLiNaK has a greater energy storage capability, a shorter charging time and a higher output power. The numerical investigation reveals heat storage and heat transfer characteristics of the thermocline TES system with FLiNaK, and provide important references for molten salt selection of the TES system in the future.

Coupling heat and chemical tracer experiments for estimating heat transfer parameters in shallow alluvial aquifers.

PubMed

Wildemeersch, S; Jamin, P; Orban, P; Hermans, T; Klepikova, M; Nguyen, F; Brouyère, S; Dassargues, A

2014-11-15

Geothermal energy systems, closed or open, are increasingly considered for heating and/or cooling buildings. The efficiency of such systems depends on the thermal properties of the subsurface. Therefore, feasibility and impact studies performed prior to their installation should include a field characterization of thermal properties and a heat transfer model using parameter values measured in situ. However, there is a lack of in situ experiments and methodology for performing such a field characterization, especially for open systems. This study presents an in situ experiment designed for estimating heat transfer parameters in shallow alluvial aquifers with focus on the specific heat capacity. This experiment consists in simultaneously injecting hot water and a chemical tracer into the aquifer and monitoring the evolution of groundwater temperature and concentration in the recovery well (and possibly in other piezometers located down gradient). Temperature and concentrations are then used for estimating the specific heat capacity. The first method for estimating this parameter is based on a modeling in series of the chemical tracer and temperature breakthrough curves at the recovery well. The second method is based on an energy balance. The values of specific heat capacity estimated for both methods (2.30 and 2.54MJ/m(3)/K) for the experimental site in the alluvial aquifer of the Meuse River (Belgium) are almost identical and consistent with values found in the literature. Temperature breakthrough curves in other piezometers are not required for estimating the specific heat capacity. However, they highlight that heat transfer in the alluvial aquifer of the Meuse River is complex and contrasted with different dominant process depending on the depth leading to significant vertical heat exchange between upper and lower part of the aquifer. Furthermore, these temperature breakthrough curves could be included in the calibration of a complex heat transfer model for estimating the entire set of heat transfer parameters and their spatial distribution by inverse modeling. Copyright © 2014 Elsevier B.V. All rights reserved.

Energy transfer dynamics in trimers and aggregates of light-harvesting complex II probed by 2D electronic spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Enriquez, Miriam M.; Zhang, Cheng; Tan, Howe-Siang, E-mail: howesiang@ntu.edu.sg

2015-06-07

The pathways and dynamics of excitation energy transfer between the chlorophyll (Chl) domains in solubilized trimeric and aggregated light-harvesting complex II (LHCII) are examined using two-dimensional electronic spectroscopy (2DES). The LHCII trimers and aggregates exhibit the unquenched and quenched excitonic states of Chl a, respectively. 2DES allows direct correlation of excitation and emission energies of coupled states over population time delays, hence enabling mapping of the energy flow between Chls. By the excitation of the entire Chl b Q{sub y} band, energy transfer from Chl b to Chl a states is monitored in the LHCII trimers and aggregates. Global analysismore » of the two-dimensional (2D) spectra reveals that energy transfer from Chl b to Chl a occurs on fast and slow time scales of 240–270 fs and 2.8 ps for both forms of LHCII. 2D decay-associated spectra resulting from the global analysis identify the correlation between Chl states involved in the energy transfer and decay at a given lifetime. The contribution of singlet–singlet annihilation on the kinetics of Chl energy transfer and decay is also modelled and discussed. The results show a marked change in the energy transfer kinetics in the time range of a few picoseconds. Owing to slow energy equilibration processes, long-lived intermediate Chl a states are present in solubilized trimers, while in aggregates, the population decay of these excited states is significantly accelerated, suggesting that, overall, the energy transfer within the LHCII complexes is faster in the aggregated state.« less

Femtosecond excitation tuning and site energy memory of population transfer in poly(p-phenylenevinylene): Gated luminescence experiments and simulation

NASA Astrophysics Data System (ADS)

Sperling, J.; Milota, F.; Tortschanoff, A.; Warmuth, Ch.; Mollay, B.; Bässler, H.; Kauffmann, H. F.

2002-12-01

We present a comprehensive experimental and computational study on fs-relaxational dynamics of optical excitations in the conjugated polymer poly(p-phenylenevinylene) (PPV) under selective excitation tuning conditions into the long-wavelength, low-vibrational S1ν=0-density-of-states (DOS). The dependence of single-wavelength luminescence kinetics and time-windowed spectral transients on distinct, initial excitation boundaries at 1.4 K and at room temperature was measured applying the luminescence up-conversion technique. The typical energy-dispersive intra-DOS energy transfer was simulated by a combination of static Monte Carlo method with a dynamical algorithm for solving the energy-space transport Master-Equation in population-space. For various, selective excitations that give rise to specific S1-population distributions in distinct spatial and energetic subspaces inside the DOS, simulations confirm the experimental results and show that the subsequent, energy-dissipative, multilevel relaxation is hierarchically constrained, and reveals a pronounced site-energy memory effect with a migration-threshold, characteristic of the (dressed) excitation dynamics in the disordered PPV many-body system.

Charge Transfer Processes in Collisions of Si4+ Ions with He Atoms at Intermediate Energies

NASA Astrophysics Data System (ADS)

Suzuki, R.; Watanabe, A.; Sato, H.; Gu, J. P.; Hirsch, G.; Buenker, R. J.; Kimura, M.; Stancil, P. C.

Charge transfer in collisions of Si4+ ions with He atoms below 100 keV/u is studied by using a molecular orbital representation within both the semiclassical and quantal representations. Single transfer reaction Si4++He →Si3++He+ has been studied by a number of theoretical investigations. In addition to the reaction (1), the first semiclassical MOCC calculations are performed for the double transfer channel Si4++HE→Si2++He2+ Nine molecular states that connect both with single and double electron transfer processes are considered in the present model. Electronic states and corresponding couplings are determined by the multireference single- and double- excitation configuration interaction method. The present cross sections tie well with the earlier calculations of Stancil et al., Phys. Rev. A 55, 1064 (1997) at lower energies, but show a rather different magnitude from those of Bacchus-Montabonel and Ceyzeriat, Phys. Rev. A 58, 1162 (1998). The present rate constant is found to be significantly different from the experimental finding of Fang and Kwong, Phys. Rev. A 59, 342 (1996) at 4,600 K, and hence does not support the experiment.

On non-coplanar Hohmann transfer using angles as parameters

NASA Astrophysics Data System (ADS)

Rincón, Ángel; Rojo, Patricio; Lacruz, Elvis; Abellán, Gabriel; Díaz, Sttiwuer

2015-09-01

We study a more complex case of Hohmann orbital transfer of a satellite by considering non-coplanar and elliptical orbits, instead of planar and circular orbits. We use as parameter the angle between the initial and transference planes that minimizes the energy, and therefore the fuel of a satellite, through the application of two non-tangential impulses for all possible cases. We found an analytical expression that minimizes the energy for each configuration. Some reasonable physical constraints are used: we apply impulses at perigee or apogee of the orbit, we consider the duration of the impulse to be short compared to the duration of the trip, we take the nodal line of three orbits to be coincident and the three semimajor axes to lie in the same plane. We study the only four possible cases but assuming non-coplanar elliptic orbits. In addition, we validate our method through a numerical solution obtained by using some of the actual orbital elements of Sputnik I and Vanguard I satellites. For these orbits, we found that the most fuel-efficient transfer is obtained by applying the initial impulse at apocenter and keeping the transfer orbit aligned with the initial orbit.

Examining the role of transfer coupling in sub-barrier fusion of Ti 46 , 50 + Sn 124

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liang, J. Felix; Allmond, J. M.; Gross, C. J.

2016-08-24

In this study, the presence of neutron transfer channels with positive Q values can enhance sub-barrier fusion cross sections. Recent measurements of the fusion excitation functions for 58Ni+ 132,124Sn found that the fusion enhancement due to the influence of neutron transfer is smaller than that in 40Ca + 132,124Sn although the Q values for multineutron transfer are comparable. The purpose of this study is to investigate the differences observed between the fusion of Sn + Ni and Sn + Ca. Methods: Fusion excitation functions for 46,50Ti + 124Sn have been measured at energies near the Coulomb barrier. As a result,more » a comparison of the barrier distributions for 46Ti+ 124Sn and 40Ca+ 124Sn shows that the 40Ca+ 124Sn system has a barrier strength resulting from the coupling to the very collective octupole state in 40Ca at an energy significantly lower than the uncoupled barrier. In conclusion, the large sub-barrier fusion enhancement in 40Ca induced reactions is attributed to both couplings to neutron transfer and inelastic excitation, with the octupole vibration of 40Ca playing a major role.« less

Direct determination of resonance energy transfer in photolyase: structural alignment for the functional state.

PubMed

Tan, Chuang; Guo, Lijun; Ai, Yuejie; Li, Jiang; Wang, Lijuan; Sancar, Aziz; Luo, Yi; Zhong, Dongping

2014-11-13

Photoantenna is essential to energy transduction in photoinduced biological machinery. A photoenzyme, photolyase, has a light-harvesting pigment of methenyltetrahydrofolate (MTHF) that transfers its excitation energy to the catalytic flavin cofactor FADH¯ to enhance DNA-repair efficiency. Here we report our systematic characterization and direct determination of the ultrafast dynamics of resonance energy transfer from excited MTHF to three flavin redox states in E. coli photolyase by capturing the intermediates formed through the energy transfer and thus excluding the electron-transfer quenching pathway. We observed 170 ps for excitation energy transferring to the fully reduced hydroquinone FADH¯, 20 ps to the fully oxidized FAD, and 18 ps to the neutral semiquinone FADH(•), and the corresponding orientation factors (κ(2)) were determined to be 2.84, 1.53 and 1.26, respectively, perfectly matching with our calculated theoretical values. Thus, under physiological conditions and over the course of evolution, photolyase has adopted the optimized orientation of its photopigment to efficiently convert solar energy for repair of damaged DNA.

Polarizable atomistic calculation of site energy disorder in amorphous Alq3.

PubMed

Nagata, Yuki

2010-02-01

A polarizable molecular dynamics simulation and calculation scheme for site energy disorder is presented in amorphous tris(8-hydroxyquinolinato)aluminum (Alq(3)) by means of the charge response kernel (CRK) method. The CRK fit to the electrostatic potential and the tight-binding approximation are introduced, which enables modeling of the polarizable electrostatic interaction for a large molecule systematically from an ab initio calculation. The site energy disorder for electron and hole transfers is calculated in amorphous Alq(3) and the effect of the polarization on the site energy disorder is discussed.

Subwavelength dielectric nanorod chains for energy transfer in the visible range.

PubMed

Li, Dongdong; Zhang, Jingjing; Yan, Changchun; Xu, Zhengji; Zhang, Dao Hua

2017-10-15

We report a new type of energy transfer device, formed by a dielectric nanorod array embedded in a silver slab. Such dielectric chain structures allow surface plasmon wave guiding with large propagation length and highly suppressed crosstalk between adjacent transmission channels. The simulation results show that our proposed design can be used to enhance the energy transfer along the waveguide-like dielectric nanorod chains via coupled plasmons, where the energy spreading is effectively suppressed, and superior imaging properties in terms of resolution and energy transfer distance can be achieved.

Spectroscopic and Computational Investigations of a Mononuclear Manganese(IV)-Oxo Complex Reveal Electronic Structure Contributions to Reactivity

DOE PAGES

Leto, Domenick F.; Massie, Allyssa A.; Rice, Derek B.; ...

2016-11-01

The mononuclear Mn(IV)-oxo complex [Mn IV(O)(N4py)] 2+, where N4py is the pentadentate ligand N,N-bis(2-pyridylmethyl)-N-bis(2-pyridyl)methylamine, we propose to attack C–H bonds by an excited-state reactivity pattern [Cho, K.-B.; Shaik, S.; Nam, W. J. Phys. Chem. Lett. 2012, 3, 2851-2856 (DOI: 10.1021/jz301241z)]. In this model, a 4E excited state is utilized to provide a lower-energy barrier for hydrogen-atom transfer. This proposal is intriguing, as it offers both a rationale for the relatively high hydrogen-atom-transfer reactivity of [Mn IV(O)(N4py)] 2+ and a guideline for creating more reactive complexes through ligand modification. Here we employ a combination of electronic absorption and variable-temperature magnetic circularmore » dichroism (MCD) spectroscopy to experimentally evaluate this excited-state reactivity model. Using these spectroscopic methods, in conjunction with time-dependent density functional theory (TD-DFT) and complete-active space self-consistent-field calculations (CASSCF), we define the ligand-field and charge-transfer excited states of [MnIV(O)(N4py)]2+. Through a graphical analysis of the signs of the experimental C-term MCD signals, we unambiguously assign a low-energy MCD feature of [Mn IV(O)(N4py)] 2+ as the 4E excited state predicted to be involved in hydrogen-atom-transfer reactivity. The CASSCF calculations predict enhanced Mn III-oxyl character on the excited-state 4E surface, consistent with previous DFT calculations. Potential-energy surfaces, developed using the CASSCF methods, are used to determine how the energies and wave functions of the ground and excited states evolved as a function of Mn=O distance. Furthermore, the unique insights into ground- and excited-state electronic structure offered by these spectroscopic and computational studies are harmonized with a thermodynamic model of hydrogen-atom-transfer reactivity, which predicts a correlation between transition-state barriers and driving force« less

Spectroscopic and Computational Investigations of a Mononuclear Manganese(IV)-Oxo Complex Reveal Electronic Structure Contributions to Reactivity

DOE Office of Scientific and Technical Information (OSTI.GOV)

Leto, Domenick F.; Massie, Allyssa A.; Rice, Derek B.

The mononuclear Mn(IV)-oxo complex [Mn IV(O)(N4py)] 2+, where N4py is the pentadentate ligand N,N-bis(2-pyridylmethyl)-N-bis(2-pyridyl)methylamine, we propose to attack C–H bonds by an excited-state reactivity pattern [Cho, K.-B.; Shaik, S.; Nam, W. J. Phys. Chem. Lett. 2012, 3, 2851-2856 (DOI: 10.1021/jz301241z)]. In this model, a 4E excited state is utilized to provide a lower-energy barrier for hydrogen-atom transfer. This proposal is intriguing, as it offers both a rationale for the relatively high hydrogen-atom-transfer reactivity of [Mn IV(O)(N4py)] 2+ and a guideline for creating more reactive complexes through ligand modification. Here we employ a combination of electronic absorption and variable-temperature magnetic circularmore » dichroism (MCD) spectroscopy to experimentally evaluate this excited-state reactivity model. Using these spectroscopic methods, in conjunction with time-dependent density functional theory (TD-DFT) and complete-active space self-consistent-field calculations (CASSCF), we define the ligand-field and charge-transfer excited states of [MnIV(O)(N4py)]2+. Through a graphical analysis of the signs of the experimental C-term MCD signals, we unambiguously assign a low-energy MCD feature of [Mn IV(O)(N4py)] 2+ as the 4E excited state predicted to be involved in hydrogen-atom-transfer reactivity. The CASSCF calculations predict enhanced Mn III-oxyl character on the excited-state 4E surface, consistent with previous DFT calculations. Potential-energy surfaces, developed using the CASSCF methods, are used to determine how the energies and wave functions of the ground and excited states evolved as a function of Mn=O distance. Furthermore, the unique insights into ground- and excited-state electronic structure offered by these spectroscopic and computational studies are harmonized with a thermodynamic model of hydrogen-atom-transfer reactivity, which predicts a correlation between transition-state barriers and driving force« less

A theoretical investigation of the influence of gold nanosphere size on the decay and energy transfer rates and efficiencies of quantum emitters.

PubMed

Marocico, Cristian A; Zhang, Xia; Bradley, A Louise

2016-01-14

We present in this contribution a comprehensive investigation of the effect of the size of gold nanospheres on the decay and energy transfer rates of quantum systems placed close to these nanospheres. These phenomena have been investigated before, theoretically and experimentally, but no comprehensive study of the influence of the nanoparticle size on important dependences of the decay and energy transfer rates, such as the dependence on the donor-acceptor spectral overlap and the relative positions of the donor, acceptor, and nanoparticle, exists. As such, different accounts of the energy transfer mechanism have been presented in the literature. We perform an investigation of the energy transfer mechanisms between emitters and gold nanospheres and between donor-acceptor pairs in the presence of the gold nanospheres using a Green's tensor formalism, experimentally verified in our lab. We find that the energy transfer rate to small nanospheres is greatly enhanced, leading to a strong quenching of the emission of the emitter. When the nanosphere size is increased, it acts as an antenna, increasing the emission of the emitter. We also investigate the emission wavelength and intrinsic quantum yield dependence of the energy transfer to the nanosphere. As evidenced from the literature, the energy transfer process between the quantum system and the nanosphere can have a complicated distance dependence, with a r(-6) regime, characteristic of the Förster energy transfer mechanism, but also exhibiting other distance dependences. In the case of a donor-acceptor pair of quantum systems in the presence of a gold nanosphere, when the donor couples strongly to the nanosphere, acting as an enhanced dipole; the donor-acceptor energy transfer rate then follows a Förster trend, with an increased Förster radius. The coupling of the acceptor to the nanosphere has a different distance dependence. The angular dependence of the energy transfer efficiency between donor and acceptor exhibits a strong focusing effect and the same enhanced donor-dipole character in different angular arrangements. The spectral overlap of the donor emission and acceptor absorption spectra shows that the energy transfer follows the near-field scattering efficiency, with a red-shift from the localized surface plasmon peak for small sphere sizes.

Calibration of а single hexagonal NaI(Tl) detector using a new numerical method based on the efficiency transfer method

NASA Astrophysics Data System (ADS)

Abbas, Mahmoud I.; Badawi, M. S.; Ruskov, I. N.; El-Khatib, A. M.; Grozdanov, D. N.; Thabet, A. A.; Kopatch, Yu. N.; Gouda, M. M.; Skoy, V. R.

2015-01-01

Gamma-ray detector systems are important instruments in a broad range of science and new setup are continually developing. The most recent step in the evolution of detectors for nuclear spectroscopy is the construction of large arrays of detectors of different forms (for example, conical, pentagonal, hexagonal, etc.) and sizes, where the performance and the efficiency can be increased. In this work, a new direct numerical method (NAM), in an integral form and based on the efficiency transfer (ET) method, is used to calculate the full-energy peak efficiency of a single hexagonal NaI(Tl) detector. The algorithms and the calculations of the effective solid angle ratios for a point (isotropic irradiating) gamma-source situated coaxially at different distances from the detector front-end surface, taking into account the attenuation of the gamma-rays in the detector's material, end-cap and the other materials in-between the gamma-source and the detector, are considered as the core of this (ET) method. The calculated full-energy peak efficiency values by the (NAM) are found to be in a good agreement with the measured experimental data.

An enzymatically-sensitized sequential and concentric energy transfer relay self-assembled around semiconductor quantum dots

NASA Astrophysics Data System (ADS)

Samanta, Anirban; Walper, Scott A.; Susumu, Kimihiro; Dwyer, Chris L.; Medintz, Igor L.

2015-04-01

The ability to control light energy within de novo nanoscale structures and devices will greatly benefit their continuing development and ultimate application. Ideally, this control should extend from generating the light itself to its spatial propagation within the device along with providing defined emission wavelength(s), all in a stand-alone modality. Here we design and characterize macromolecular nanoassemblies consisting of semiconductor quantum dots (QDs), several differentially dye-labeled peptides and the enzyme luciferase which cumulatively demonstrate many of these capabilities by engaging in multiple-sequential energy transfer steps. To create these structures, recombinantly-expressed luciferase and the dye-labeled peptides were appended with a terminal polyhistidine sequence allowing for controlled ratiometric self-assembly around the QDs via metal-affinity coordination. The QDs serve to provide multiple roles in these structures including as central assembly platforms or nanoscaffolds along with acting as a potent energy harvesting and transfer relay. The devices are activated by addition of coelenterazine H substrate which is oxidized by luciferase producing light energy which sensitizes the central 625 nm emitting QD acceptor by bioluminescence resonance energy transfer (BRET). The sensitized QD, in turn, acts as a relay and transfers the energy to a first peptide-labeled Alexa Fluor 647 acceptor dye displayed on its surface. This dye then transfers energy to a second red-shifted peptide-labeled dye acceptor on the QD surface through a second concentric Förster resonance energy transfer (FRET) process. Alexa Fluor 700 and Cy5.5 are both tested in the role of this terminal FRET acceptor. Photophysical analysis of spectral profiles from the resulting sequential BRET-FRET-FRET processes allow us to estimate the efficiency of each of the transfer steps. Importantly, the efficiency of each step within this energy transfer cascade can be controlled to some extent by the number of enzymes/peptides displayed on the QD. Further optimization of the energy transfer process(es) along with potential applications of such devices are finally discussed.The ability to control light energy within de novo nanoscale structures and devices will greatly benefit their continuing development and ultimate application. Ideally, this control should extend from generating the light itself to its spatial propagation within the device along with providing defined emission wavelength(s), all in a stand-alone modality. Here we design and characterize macromolecular nanoassemblies consisting of semiconductor quantum dots (QDs), several differentially dye-labeled peptides and the enzyme luciferase which cumulatively demonstrate many of these capabilities by engaging in multiple-sequential energy transfer steps. To create these structures, recombinantly-expressed luciferase and the dye-labeled peptides were appended with a terminal polyhistidine sequence allowing for controlled ratiometric self-assembly around the QDs via metal-affinity coordination. The QDs serve to provide multiple roles in these structures including as central assembly platforms or nanoscaffolds along with acting as a potent energy harvesting and transfer relay. The devices are activated by addition of coelenterazine H substrate which is oxidized by luciferase producing light energy which sensitizes the central 625 nm emitting QD acceptor by bioluminescence resonance energy transfer (BRET). The sensitized QD, in turn, acts as a relay and transfers the energy to a first peptide-labeled Alexa Fluor 647 acceptor dye displayed on its surface. This dye then transfers energy to a second red-shifted peptide-labeled dye acceptor on the QD surface through a second concentric Förster resonance energy transfer (FRET) process. Alexa Fluor 700 and Cy5.5 are both tested in the role of this terminal FRET acceptor. Photophysical analysis of spectral profiles from the resulting sequential BRET-FRET-FRET processes allow us to estimate the efficiency of each of the transfer steps. Importantly, the efficiency of each step within this energy transfer cascade can be controlled to some extent by the number of enzymes/peptides displayed on the QD. Further optimization of the energy transfer process(es) along with potential applications of such devices are finally discussed. Electronic supplementary information (ESI) available: This material includes control experimental data and select deconvoluted spectra. See DOI: 10.1039/c5nr00828j

The Renormalization-Group Method in the Problem on Calculation of the Spectral Energy Density of Fluid Turbulence

NASA Astrophysics Data System (ADS)

Teodorovich, E. V.

2018-03-01

In order to find the shape of energy spectrum within the framework of the model of stationary homogeneous isotropic turbulence, the renormalization-group equations, which reflect the Markovian nature of the mechanism of energy transfer along the wavenumber spectrum, are used in addition to the dimensional considerations and the energy balance equation. For the spectrum, the formula depends on three parameters, namely, the wavenumber, which determines the upper boundary of the range of the turbulent energy production, the spectral flux through this boundary, and the fluid kinematic viscosity.

Theoretical study of the transfer integral and density of states in spiro-linked triphenylamine derivatives.

PubMed

Kirkpatrick, James; Nelson, Jenny

2005-08-22

We present a method for calculating the parameters that control hopping transport in disordered molecular solids, i.e., the transfer integrals and the distribution of transport site energies. Average values of these parameters are obtained by performing quantum-chemical calculations on a large ensemble of bimolecular complexes in random relative orientations. The method is applied to triphenylamine (TPA) and three differently substituted spiro-linked phenylamine compounds, 2,2',7,7'-tetrakis-(N,N-di-4-methoxyphenylamino)-9,9'-spirobifluorene (spiro-MeOTAD), 2,2'7,7'-tetrakis-(N,N-diphenylhenylamino)-9,9'-spirobifluorene (spiro-TAD), and 2,2',7,7'-tetrakis-(N,N-di-m-methylphenylamino)-9,9'-spirobifluorene (spiro-m-TTB). In the case of TPA, the dependence of the root-mean-square hole transfer integral J on intermolecular separation r for the ensemble of relative orientations is compared with that obtained by performing the same calculations for a fixed, approximately cofacial, orientation of the two TPA molecules. The calculation for the disordered geometry predicts a larger localization radius r0, where J approximately exp(-r/r0), than the calculation for the fixed orientation and is in better agreement with experiment. In the case of the spiro-linked compounds, results from our method are compared with parameters extracted from time-of-flight mobility measurements analyzed with the Gaussian disorder model (GDM). We find that the highest occupied molecular-orbital (HOMO) energies of the bimolecular complexes are distributed on an asymmetric peak, whose width varies in qualitative agreement with the value of the energetic disorder sigma obtained from experimental data using the GDM. The mean-square hole transfer integral varies in accordance with the experimentally determined value of the mobility prefactor micro0. The differences between the differently substituted compounds are interpreted in terms of differences in the spatial extent of the wave function. Spiro-MeOTAD was found to have a greater localization radius, which leads to both a larger transfer integral and a broader distribution of HOMO energies than either of the other compounds. For these compounds, differences in energetic disorder could not be explained in terms of differences in the permanent dipole moment. Our method is proposed as an approximate means of predicting the effect of chemical structure on the values of transport parameters in disordered molecular films.

High Voltage Testing. Volume 2. Specifications and Test Procedures

DTIC Science & Technology

1982-08-01

the greatest impact on the initial assumption and criteria developed in the published criteria documents include: dielectric withstanding voltage...3382-75 Measurement of Energy and Integrated Charge Transfer Due to Partial Discharges (Corona) Using Bridge Techniques. ASTM-D 3426 - Dielectric... Energy (NEMA Publication No. WC 7-1971). NEMA Publication No. 109 - AIEE-EEI-NEMA Standard Basic Insulation Level. 092-57 - Method of Test for Flash and

Monthly Variations of Low-Energy Ballistic Transfers to Lunar Halo Orbits

NASA Technical Reports Server (NTRS)

Parker, Jeffrey S.

2010-01-01

The characteristics of low-energy transfers between the Earth and Moon vary from one month to the next largely due to the Earth's and Moon's non-circular, non-coplanar orbits in the solar system. This paper characterizes those monthly variations as it explores the trade space of low-energy lunar transfers across many months. Mission designers may use knowledge of these variations to swiftly design desirable low-energy lunar transfers in any given month.

Radiationless Electronic Excitation Energy Transfer Between Monolayers of J-Aggregates

NASA Astrophysics Data System (ADS)

Chmereva, T. M.; Kucherenko, M. G.

2018-06-01

Radiationless electronic excitation energy transfer between monolayers of cyanine dye molecules forming J-aggregates by means of surface plasmons of the metal film of nanometer thickness inserted between the monolayers is theoretically investigated. A dependence of the rate of energy transfer on the geometrical and electrodynamic parameters of the system is established. It is demonstrated that the energy transfer between the monolayers is more effective in the presence of the metal film than in a nonconductive medium.

Investigation of energy transfer in terbium doped Y 2SiO5 phosphor particles

NASA Astrophysics Data System (ADS)

Salis, M.; Carbonaro, C. M.; Corpino, R.; Anedda, A.; Ricci, P. C.

2012-07-01

The kinetics of luminescence of sol-gel synthesized terbium doped Y 2SiO5 (YSO) phosphor particles is investigated in detail with reference to Tb concentration in the 0.001%-10% range. By increasing the dopant concentration, the luminescence profile changes from a blue to a green peaked emission spectrum because of the energy transfer among centers. The inter-center energy transfer mechanism is well accounted for by the Inokuti-Hirayama (IH) kinetic model which is based on a statistical average of inter-center distance dependent decay modes of the donor luminescence. The distribution of the decay modes is implemented from the Förster-Dexter resonance theory of energy transfer by assuming a rate constant for the energy transfer by multipolar interactions between donors and acceptors. However, the experimental results recorded in the low concentration limit show the presence of green emission contributions in the luminescence spectrum which cannot be related to the Tb concentration; for this reason an additional internal energy transfer mechanism, occurring among levels of the same center, is proposed to account for the recorded emission properties. Thus, a new and more exhaustive model which includes both the internal and external energy transfer processes is considered; the proposed model allows a better explanation of the spectroscopic features of Tb related centers in YSO crystals and discloses the critical concentration and the quantum yields of the different energy transfer mechanisms.

Modeling for free surface flow with phase change and its application to fusion technology

NASA Astrophysics Data System (ADS)

Luo, Xiaoyong

The development of predictive capabilities for free surface flow with phase change is essential to evaluate liquid wall protection schemes for various fusion chambers. With inertial fusion energy (IFE) concepts such as HYLIFE-II, rapid condensation into cold liquid surfaces is required when using liquid curtains for protecting reactor walls from blasts and intense neutron radiation. With magnetic fusion energy (MFE) concepts, droplets are injected onto the free surface of the liquid to minimize evaporation by minimizing the surface temperature. This dissertation presents a numerical methodology for free surface flow with phase change to help resolve feasibility issues encountered in the aforementioned fusion engineering fields, especially spray droplet condensation efficiency in IFE and droplet heat transfer enhancement on free surface liquid divertors in MFE. The numerical methodology is being conducted within the framework of the incompressible flow with the phase change model. A new second-order projection method is presented in conjunction with Approximate-Factorization techniques (AF method) for incompressible Navier-Stokes equations. A sub-cell conception is introduced and the Ghost Fluid Method in extended in a modified mass transfer model to accurately calculate the mass transfer across the interface. The Crank-Nicholson method is used for the diffusion term to eliminate the numerical viscous stability restriction. The third-order ENO scheme is used for the convective term to guarantee the accuracy of the method. The level set method is used to capture accurately the free surface of the flow and the deformation of the droplets. This numerical investigation identifies the physics characterizing transient heat and mass transfer of the droplet and the free surface flow. The results show that the numerical methodology is quite successful in modeling the free surface with phase change even though some severe deformations such as breaking and merging occur. The versatility of the numerical methodology shows that the work can easily handle complex physical conditions that occur in the fusion science and engineering.

Nearly Perfect Triplet-Triplet Energy Transfer from Wannier Excitons to Naphthalene in Organic-Inorganic Hybrid Quantum-Well Materials

NASA Astrophysics Data System (ADS)

Ema, K.; Inomata, M.; Kato, Y.; Kunugita, H.; Era, M.

2008-06-01

We report the observation of extremely efficient energy transfer (greater than 99%) in an organic-inorganic hybrid quantum-well structure consisting of perovskite-type lead bromide well layers and naphthalene-linked ammonium barrier layers. Time-resolved photoluminescence measurements confirm that the transfer is triplet-triplet Dexter-type energy transfer from Wannier excitons in the inorganic well to the triplet state of naphthalene molecules in the organic barrier. Using measurements in the 10 300 K temperature range, we also investigated the temperature dependence of the energy transfer.

Redshifted Cherenkov Radiation for in vivo Imaging: Coupling Cherenkov Radiation Energy Transfer to multiple Förster Resonance Energy Transfers

NASA Astrophysics Data System (ADS)

Bernhard, Yann; Collin, Bertrand; Decréau, Richard A.

2017-03-01

Cherenkov Radiation (CR), this blue glow seen in nuclear reactors, is an optical light originating from energetic β-emitter radionuclides. CR emitter 90Y triggers a cascade of energy transfers in the presence of a mixed population of fluorophores (which each other match their respective absorption and emission maxima): Cherenkov Radiation Energy Transfer (CRET) first, followed by multiple Förster Resonance Energy transfers (FRET): CRET ratios were calculated to give a rough estimate of the transfer efficiency. While CR is blue-weighted (300-500 nm), such cascades of Energy Transfers allowed to get a) fluorescence emission up to 710 nm, which is beyond the main CR window and within the near-infrared (NIR) window where biological tissues are most transparent, b) to amplify this emission and boost the radiance on that window: EMT6-tumor bearing mice injected with both a radionuclide and a mixture of fluorophores having a good spectral overlap, were shown to have nearly a two-fold radiance boost (measured on a NIR window centered on the emission wavelength of the last fluorophore in the Energy Transfer cascade) compared to a tumor injected with the radionuclide only. Some CR embarked light source could be converted into a near-infrared radiation, where biological tissues are most transparent.

Redshifted Cherenkov Radiation for in vivo Imaging: Coupling Cherenkov Radiation Energy Transfer to multiple Förster Resonance Energy Transfers.

PubMed

Bernhard, Yann; Collin, Bertrand; Decréau, Richard A

2017-03-24

Cherenkov Radiation (CR), this blue glow seen in nuclear reactors, is an optical light originating from energetic β-emitter radionuclides. CR emitter 90 Y triggers a cascade of energy transfers in the presence of a mixed population of fluorophores (which each other match their respective absorption and emission maxima): Cherenkov Radiation Energy Transfer (CRET) first, followed by multiple Förster Resonance Energy transfers (FRET): CRET ratios were calculated to give a rough estimate of the transfer efficiency. While CR is blue-weighted (300-500 nm), such cascades of Energy Transfers allowed to get a) fluorescence emission up to 710 nm, which is beyond the main CR window and within the near-infrared (NIR) window where biological tissues are most transparent, b) to amplify this emission and boost the radiance on that window: EMT6-tumor bearing mice injected with both a radionuclide and a mixture of fluorophores having a good spectral overlap, were shown to have nearly a two-fold radiance boost (measured on a NIR window centered on the emission wavelength of the last fluorophore in the Energy Transfer cascade) compared to a tumor injected with the radionuclide only. Some CR embarked light source could be converted into a near-infrared radiation, where biological tissues are most transparent.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Marocico, Cristian A.; Zhang, Xia; Bradley, A. Louise, E-mail: bradlel@tcd.ie

We present in this contribution a comprehensive investigation of the effect of the size of gold nanospheres on the decay and energy transfer rates of quantum systems placed close to these nanospheres. These phenomena have been investigated before, theoretically and experimentally, but no comprehensive study of the influence of the nanoparticle size on important dependences of the decay and energy transfer rates, such as the dependence on the donor-acceptor spectral overlap and the relative positions of the donor, acceptor, and nanoparticle, exists. As such, different accounts of the energy transfer mechanism have been presented in the literature. We perform anmore » investigation of the energy transfer mechanisms between emitters and gold nanospheres and between donor-acceptor pairs in the presence of the gold nanospheres using a Green’s tensor formalism, experimentally verified in our lab. We find that the energy transfer rate to small nanospheres is greatly enhanced, leading to a strong quenching of the emission of the emitter. When the nanosphere size is increased, it acts as an antenna, increasing the emission of the emitter. We also investigate the emission wavelength and intrinsic quantum yield dependence of the energy transfer to the nanosphere. As evidenced from the literature, the energy transfer process between the quantum system and the nanosphere can have a complicated distance dependence, with a r{sup −6} regime, characteristic of the Förster energy transfer mechanism, but also exhibiting other distance dependences. In the case of a donor-acceptor pair of quantum systems in the presence of a gold nanosphere, when the donor couples strongly to the nanosphere, acting as an enhanced dipole; the donor-acceptor energy transfer rate then follows a Förster trend, with an increased Förster radius. The coupling of the acceptor to the nanosphere has a different distance dependence. The angular dependence of the energy transfer efficiency between donor and acceptor exhibits a strong focusing effect and the same enhanced donor-dipole character in different angular arrangements. The spectral overlap of the donor emission and acceptor absorption spectra shows that the energy transfer follows the near-field scattering efficiency, with a red-shift from the localized surface plasmon peak for small sphere sizes.« less

Chirality and energy transfer amplified circularly polarized luminescence in composite nanohelix

PubMed Central

Yang, Dong; Duan, Pengfei; Zhang, Li; Liu, Minghua

2017-01-01

Transfer of both chirality and energy information plays an important role in biological systems. Here we show a chiral donor π-gelator and assembled it with an achiral π-acceptor to see how chirality and energy can be transferred in a composite donor–acceptor system. It is found that the individual chiral gelator can self-assemble into nanohelix. In the presence of the achiral acceptor, the self-assembly can also proceed and lead to the formation of the composite nanohelix. In the composite nanohelix, an energy transfer is realized. Interestingly, in the composite nanohelix, the achiral acceptor can both capture the supramolecular chirality and collect the circularly polarized energy from the chiral donor, showing both supramolecular chirality and energy transfer amplified circularly polarized luminescence (ETACPL). PMID:28585538

Spectroscopic investigation on the energy transfer process in photosynthetic apparatus of cyanobacteria

NASA Astrophysics Data System (ADS)

Li, Ye; Wang, Bei; Ai, Xi-Cheng; Zhang, Xing-Kang; Zhao, Jing-Quan; Jiang, Li-Jin

2004-06-01

In this work, we employ cyanobacteria, Spirulina platensis, and separate their photosynthetic apparatus, phycobilisome (PBS), thylakoid membrane and phycobilisome-thylakoid membrane complex. The steady state absorption spectra, fluorescence spectra and corresponding deconvoluted spectra and picosecond time-resolved spectra are used to investigate the energy transfer process in phycobilisome-thylakoid membrane complex. The results on steady state spectra show chlorophylls of the photosystem II are able to transfer excitation energy to phycobilisome with Chl a molecules selectively excited. The decomposition of the steady state spectra further suggest the uphill energy transfer originate from chlorophylls of photosystem II to cores of phycobilisome, while rods and cores of phycobilisome cannot receive energy from the chlorophylls of photosystem I. The time constant for the back energy transfer process is 18 ps.

Chirality and energy transfer amplified circularly polarized luminescence in composite nanohelix

NASA Astrophysics Data System (ADS)

Yang, Dong; Duan, Pengfei; Zhang, Li; Liu, Minghua

2017-06-01

Transfer of both chirality and energy information plays an important role in biological systems. Here we show a chiral donor π-gelator and assembled it with an achiral π-acceptor to see how chirality and energy can be transferred in a composite donor-acceptor system. It is found that the individual chiral gelator can self-assemble into nanohelix. In the presence of the achiral acceptor, the self-assembly can also proceed and lead to the formation of the composite nanohelix. In the composite nanohelix, an energy transfer is realized. Interestingly, in the composite nanohelix, the achiral acceptor can both capture the supramolecular chirality and collect the circularly polarized energy from the chiral donor, showing both supramolecular chirality and energy transfer amplified circularly polarized luminescence (ETACPL).

Quantum transfer energy in the framework of time-dependent dipole-dipole interaction

NASA Astrophysics Data System (ADS)

El-Shishtawy, Reda M.; Haddon, Robert C.; Al-Heniti, Saleh H.; Raffah, Bahaaudin M.; Berrada, K.; Abdel-Khalek, S.; Al-Hadeethi, Yas F.

2018-03-01

In this work, we examine the process of the quantum transfer of energy considering time-dependent dipole-dipole interaction in a dimer system characterized by two-level atom systems. By taking into account the effect of the acceleration and speed of the atoms in the dimer coupling, we demonstrate that the improvement of the probability for a single-excitation transfer energy extremely benefits from the incorporation of atomic motion effectiveness and the energy detuning. We explore the relevance between the population and entanglement during the time-evolution and show that this kind of nonlocal correlation may be generated during the process of the transfer of energy. Our work may provide optimal conditions to implement realistic experimental scenario in the transfer of the quantum energy.

An evaluation of gas transfer velocity parameterizations during natural convection using DNS

NASA Astrophysics Data System (ADS)

Fredriksson, Sam T.; Arneborg, Lars; Nilsson, Hâkan; Zhang, Qi; Handler, Robert A.

2016-02-01

Direct numerical simulations (DNS) of free surface flows driven by natural convection are used to evaluate different methods of estimating air-water gas exchange at no-wind conditions. These methods estimate the transfer velocity as a function of either the horizontal flow divergence at the surface, the turbulent kinetic energy dissipation beneath the surface, the heat flux through the surface, or the wind speed above the surface. The gas transfer is modeled via a passive scalar. The Schmidt number dependence is studied for Schmidt numbers of 7, 150 and 600. The methods using divergence, dissipation and heat flux estimate the transfer velocity well for a range of varying surface heat flux values, and domain depths. The two evaluated empirical methods using wind (in the limit of no wind) give reasonable estimates of the transfer velocity, depending however on the surface heat flux and surfactant saturation. The transfer velocity is shown to be well represented by the expression, ks=A |Bν|1/4 Sc-n, where A is a constant, B is the buoyancy flux, ν is the kinematic viscosity, Sc is the Schmidt number, and the exponent n depends on the water surface characteristics. The results suggest that A=0.39 and n≈1/2 and n≈2/3 for slip and no-slip boundary conditions at the surface, respectively. It is further shown that slip and no-slip boundary conditions predict the heat transfer velocity corresponding to the limits of clean and highly surfactant contaminated surfaces, respectively. This article was corrected on 22 MAR 2016. See the end of the full text for details.

Energy gap law of electron transfer in nonpolar solvents.

PubMed

Tachiya, M; Seki, Kazuhiko

2007-09-27

We investigate the energy gap law of electron transfer in nonpolar solvents for charge separation and charge recombination reactions. In polar solvents, the reaction coordinate is given in terms of the electrostatic potentials from solvent permanent dipoles at solutes. In nonpolar solvents, the energy fluctuation due to solvent polarization is absent, but the energy of the ion pair state changes significantly with the distance between the ions as a result of the unscreened strong Coulomb potential. The electron transfer occurs when the final state energy coincides with the initial state energy. For charge separation reactions, the initial state is a neutral pair state, and its energy changes little with the distance between the reactants, whereas the final state is an ion pair state and its energy changes significantly with the mutual distance; for charge recombination reactions, vice versa. We show that the energy gap law of electron-transfer rates in nonpolar solvents significantly depends on the type of electron transfer.

OGO-6 gas-surface energy transfer experiment

NASA Technical Reports Server (NTRS)

Mckeown, D.; Dummer, R. S.; Bowyer, J. M., Jr.; Corbin, W. E., Jr.

1973-01-01

The kinetic energy flux of the upper atmosphere was analyzed using OGO-6 data. Energy transfer between 10 microwatts/sq cm and 0.1 W/sq cm was measured by short-term frequency changes of temperature-sensitive quartz crystals used in the energy transfer probe. The condition of the surfaces was continuously monitored by a quartz crystal microbalance to determine the effect surface contamination had on energy accommodation. Results are given on the computer analysis and laboratory tests performed to optimize the operation of the energy transfer probe. Data are also given on the bombardment of OGO-6 surfaces by high energy particles. The thermoelectrically-cooled quartz crystal microbalance is described in terms of its development and applications.

Investigation of obstacle effect to improve conjugate heat transfer in backward facing step channel using fast simulation of incompressible flow

NASA Astrophysics Data System (ADS)

Nouri-Borujerdi, Ali; Moazezi, Arash

2018-01-01

The current study investigates the conjugate heat transfer characteristics for laminar flow in backward facing step channel. All of the channel walls are insulated except the lower thick wall under a constant temperature. The upper wall includes a insulated obstacle perpendicular to flow direction. The effect of obstacle height and location on the fluid flow and heat transfer are numerically explored for the Reynolds number in the range of 10 ≤ Re ≤ 300. Incompressible Navier-Stokes and thermal energy equations are solved simultaneously in fluid region by the upwind compact finite difference scheme based on flux-difference splitting in conjunction with artificial compressibility method. In the thick wall, the energy equation is obtained by Laplace equation. A multi-block approach is used to perform parallel computing to reduce the CPU time. Each block is modeled separately by sharing boundary conditions with neighbors. The developed program for modeling was written in FORTRAN language with OpenMP API. The obtained results showed that using of the multi-block parallel computing method is a simple robust scheme with high performance and high-order accurate. Moreover, the obtained results demonstrated that the increment of Reynolds number and obstacle height as well as decrement of horizontal distance between the obstacle and the step improve the heat transfer.

Excitation and charge transfer in low-energy hydrogen atom collisions with neutral oxygen

NASA Astrophysics Data System (ADS)

Barklem, P. S.

2018-02-01

Excitation and charge transfer in low-energy O+H collisions is studied; it is a problem of importance for modelling stellar spectra and obtaining accurate oxygen abundances in late-type stars including the Sun. The collisions have been studied theoretically using a previously presented method based on an asymptotic two-electron linear combination of atomic orbitals (LCAO) model of ionic-covalent interactions in the neutral atom-hydrogen-atom system, together with the multichannel Landau-Zener model. The method has been extended to include configurations involving excited states of hydrogen using an estimate for the two-electron transition coupling, but this extension was found to not lead to any remarkably high rates. Rate coefficients are calculated for temperatures in the range 1000-20 000 K, and charge transfer and (de)excitation processes involving the first excited S-states, 4s.5So and 4s.3So, are found to have the highest rates. Data are available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/vizbin/qcat?J/A+A/610/A57. The data are also available at http://https://github.com/barklem/public-data

Method for using global optimization to the estimation of surface-consistent residual statics

DOEpatents

Reister, David B.; Barhen, Jacob; Oblow, Edward M.

2001-01-01

An efficient method for generating residual statics corrections to compensate for surface-consistent static time shifts in stacked seismic traces. The method includes a step of framing the residual static corrections as a global optimization problem in a parameter space. The method also includes decoupling the global optimization problem involving all seismic traces into several one-dimensional problems. The method further utilizes a Stochastic Pijavskij Tunneling search to eliminate regions in the parameter space where a global minimum is unlikely to exist so that the global minimum may be quickly discovered. The method finds the residual statics corrections by maximizing the total stack power. The stack power is a measure of seismic energy transferred from energy sources to receivers.

Effects of fasting on intestinal transfer of sugars and amino acids in vitro

PubMed Central

Newey, H.; Sanford, P. A.; Smyth, D. H.

1970-01-01

1. Transfer of sugars, amino acids and fluid and metabolism of glucose were studied with everted sacs of small intestine prepared from fed and 3-day fasted rats. 2. In the absence of glucose there was some evidence for increased intestinal transfer of sugars and amino acids in fasted animals. In the presence of glucose there was in general decrease in transfer of amino acids and fluid. 3. In fasted animals glucose transfer was reduced except in the lower ileum, and there was a general reduction in glucose metabolism. 4. Because of the large reduction in gut weight in fasted animals, expressing transfer on a weight basis is considered not to be a valid procedure in studying the effects of fasting on intestinal transfer. 5. The results have been discussed in relation to effects of fasting on energy availability, efficiency of transfer mechanisms, permeability of the intestine and the value of in vitro methods in the study of physiological absorption. PMID:5499792

Energy storage as heat-of-fusion in containerized salts. Report on energy storage boiler tank

NASA Astrophysics Data System (ADS)

Chubb, T. A.; Nemecek, J. J.; Simmons, D. E.

1980-06-01

This report is concerned with energy storage based on heat-of-fusion in containerized salt. The 'energy storage boiler tank' uses evaporation and condensation of a heat transfer fluid to provide heat transfer into and out of stacked cans of salt. The 'energy storage superheater tank' uses a network of alkali metal heat pipes to distribute heat throughout a building filled with salt cans. It uses a radiation to transfer energy to and from stacked cans of salt. The paper summarizes the rationale for energy storage in containerized salt, it discusses salt availability, salt processing, container requirements, can technology and heat transfer fluid degradation problems. These discussions lead to estimates of energy storage system costs. The Naval Research Laboratory is building a 2 MWht proof-of-concept energy storage boiler tank. Laboratory investigations studying the compatibility of the heat transfer fluid with the molten storage salt are described, along with measurements of temperature drops associated with the energy input process. An assessment of the current status of the energy storage boiler tank is presented.

A method for computing ion energy distributions for multifrequency capacitive discharges

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wu, Alan C. F.; Lieberman, M. A.; Verboncoeur, J. P.

2007-03-01

The ion energy distribution (IED) at a surface is an important parameter for processing in multiple radio frequency driven capacitive discharges. An analytical model is developed for the IED in a low pressure discharge based on a linear transfer function that relates the time-varying sheath voltage to the time-varying ion energy response at the surface. This model is in good agreement with particle-in-cell simulations over a wide range of single, dual, and triple frequency driven capacitive discharge excitations.

Geothermal energy production with supercritical fluids

DOEpatents

Brown, Donald W.

2003-12-30

There has been invented a method for producing geothermal energy using supercritical fluids for creation of the underground reservoir, production of the geothermal energy, and for heat transport. Underground reservoirs are created by pumping a supercritical fluid such as carbon dioxide into a formation to fracture the rock. Once the reservoir is formed, the same supercritical fluid is allowed to heat up and expand, then is pumped out of the reservoir to transfer the heat to a surface power generating plant or other application.

Protein's electronic polarization contributes significantly to its catalytic function

NASA Astrophysics Data System (ADS)

Xiang, Yun; Duan, Lili; Zhang, John Z. H.

2011-05-01

Ab initio quantum mechanical/molecular mechanical method is combined with the polarized protein-specific charge to study the chemical reactions catalyzed by protein enzymes. Significant improvement in the accuracy and efficiency of free-energy simulation is demonstrated by calculating the free-energy profile of the primary proton transfer reaction in triosephosphate isomerase. Quantitative agreement with experimental results is achieved. Our simulation results indicate that electronic polarization makes important contribution to enzyme catalysis by lowering the energy barrier by as much as 3 kcal/mol.

Tune color of single-phase LiGd(MoO4)2-X(WO4)X: Sm3+, Tb3+ via adjusting the proportion of matrix and energy transfer to create white-light phosphor

NASA Astrophysics Data System (ADS)

Wu, Hongyue; Yang, Junfeng; Wang, Xiaoxue; Gan, Shucai; Li, Linlin

2018-03-01

A series of LiGd(MO4)2: Sm3+, Tb3+ (M = Mo, W) phosphors was prepared by a conventional solid state reaction method. Powder X-Ray diffraction (XRD) analysis reveals that the compounds are of the same structure type. Their luminescent properties have been studied. The optimal doping concentrations are 8% for Sm3+ and 18% for Tb3+ in the LiGd(MoO4)2 host. Sm3+ and Tb3+ have different sensitivity to the Mo/W ratio. For LiGd(MoO4)2-X(WO4)X: Sm3+ (X = 0, 0.4, 0.8, 1.2, 1.6, 2.0), the strongest emission intensity is 1.766 times than that of the weakest, while 171 times for LiGd(MoO4)2-X(WO4)X: Tb3+. The experimental results show that Mo/W ratio strong influences on the properties of LiGd(MoO4)2-X(WO4)X: Tb3+. With the increasing of WO42- groups concentration, the shape of characteristic excitation peaks of Tb3+ is almost the same and the excitation intensity gradually increase. Moreover, the energy transfer from Tb3+ to Sm3+ has been realized in the co-doped phosphors. The experimental analysis and theoretical calculations reveal that the quadrupole-quadrupole interaction is the dominant mechanism for the Tb3+→Sm3+ energy transfer. Therefore, luminous intensity can be adjusted by different sensitivities to matrix composition and energy transfer from Tb3+→Sm3+. By this tuning color method, white-light-emitting phosphor has been prepared. The excitation wavelength is 378 nm, and this indicates that the white-light-emitting phosphor could be pumped by near-UV light.

Tunable blue-green emission and energy transfer properties in β-Ca3(PO4)2:Eu(2+), Tb(3+) phosphors with high quantum efficiencies for UV-LEDs.

PubMed

Li, Kai; Zhang, Yang; Li, Xuejiao; Shang, Mengmeng; Lian, Hongzhou; Lin, Jun

2015-03-14

A series of Eu(2+) and Tb(3+) singly-doped and co-doped β-Ca3(PO4)2 phosphors have been synthesized via the high-temperature solid-state reaction method. Thermogravimetric (TG) analysis, fourier transform infrared (FT-IR) spectra, X-ray diffraction (XRD) patterns and Rietveld refinements, photoluminescence (PL) spectra including temperature-dependent PL and quantum efficiency, and fluorescence decay lifetimes have been used to characterise the as-prepared samples. Under UV excitation, β-Ca3(PO4)2:Eu(2+) presents a broad emission band centered at 415 nm, which can be decomposed into five symmetrical bands peaking at 390, 408, 421, 435 and 511 nm based on the substitution of five kinds of Ca(2+) sites by Eu(2+) ions. β-Ca3(PO4)2:Tb(3+) shows characteristic emission lines under Tb(3+) 4f-5d transition excitation around 223 nm. In β-Ca3(PO4)2:Eu(2+), Tb(3+) phosphors, similar excitation spectra monitored at 415 and 547 nm have been observed, which illustrates the possibility of energy transfer from Eu(2+) to Tb(3+) ions. The variations in the emission spectra and decay lifetimes further demonstrate the existence of energy transfer from Eu(2+) to Tb(3+) ions under UV excitation. The energy transfer mechanism has been confirmed to be dipole-quadrupole, which can be validated via the agreement of critical distances obtained from the concentration quenching (12.11 Å) and spectrum overlap methods (9.9-13.2 Å). The best quantum efficiency can reach 90% for the β-Ca3(PO4)2:0.01Eu(2+), 0.15Tb(3+) sample under 280 nm excitation. These results show that the developed phosphors may possess potential applications in UV-pumped white light-emitting diodes.

A novel greenish yellow-orange red Ba3Y4O9:Bi(3+),Eu(3+) phosphor with efficient energy transfer for UV-LEDs.

PubMed

Li, Kai; Lian, Hongzhou; Shang, Mengmeng; Lin, Jun

2015-12-21

A series of novel color-tunable Ba3Y4O9:Bi(3+),Eu(3+) phosphors were prepared for the first time via the high-temperature solid-state reaction route. The effect of Bi(3+) concentration on the emission intensity of Ba3Y4O9:Bi(3+) was investigated. The emission spectra of the Ba3Y4O9:Bi(3+),Eu(3+) phosphors present both a greenish yellow band of Bi(3+) emission centered at 523 nm, and many characteristic emission lines of Eu(3+), derived from the allowed (3)P1-(1)S0 transition of the Bi(3+) ion and the (5)D0-(7)FJ transition of the Eu(3+) ion, respectively. The energy transfer phenomenon from Bi(3+) to Eu(3+) ions is observed under UV excitation in Bi(3+), Eu(3+) co-doped Ba3Y4O9 phosphors, and their transfer mechanism is demonstrated to be a resonant type via dipole-quadrupole interaction. The critical distance between Bi(3+) and Eu(3+) for the energy transfer effect was calculated via the concentration quenching and spectral overlap methods. Results show that color tuning from greenish yellow to orange red can be realized by adjusting the mole ratio of Bi(3+) and Eu(3+) concentrations based on the principle of energy transfer. Moreover, temperature-dependent PL properties, CIE chromaticity coordinates and quantum yields of Ba3Y4O9:Bi(3+),Eu(3+) phosphors were also supplied. It is illustrated that the as-prepared Ba3Y4O9:Bi(3+),Eu(3+) phosphors can be potential candidates for color-tunable phosphors applied in UV-pumped LEDs.

Vibronic coupling explains the ultrafast carotenoid-to-bacteriochlorophyll energy transfer in natural and artificial light harvesters

DOE Office of Scientific and Technical Information (OSTI.GOV)

Perlík, Václav; Seibt, Joachim; Šanda, František

The initial energy transfer steps in photosynthesis occur on ultrafast timescales. We analyze the carotenoid to bacteriochlorophyll energy transfer in LH2 Marichromatium purpuratum as well as in an artificial light-harvesting dyad system by using transient grating and two-dimensional electronic spectroscopy with 10 fs time resolution. We find that Förster-type models reproduce the experimentally observed 60 fs transfer times, but overestimate coupling constants, which lead to a disagreement with both linear absorption and electronic 2D-spectra. We show that a vibronic model, which treats carotenoid vibrations on both electronic ground and excited states as part of the system’s Hamiltonian, reproduces all measuredmore » quantities. Importantly, the vibronic model presented here can explain the fast energy transfer rates with only moderate coupling constants, which are in agreement with structure based calculations. Counterintuitively, the vibrational levels on the carotenoid electronic ground state play the central role in the excited state population transfer to bacteriochlorophyll; resonance between the donor-acceptor energy gap and the vibrational ground state energies is the physical basis of the ultrafast energy transfer rates in these systems.« less

Light Multi-Reflex Engine

NASA Astrophysics Data System (ADS)

Bolonkin, A.

The purpose of this article is to call attention to the revolutionary idea of multi-reflection. This idea allows the design of new engines, space propulsion systems, storage of a beam and solar energy, transmission of energy over millions of kilometers, a new weapon, etc. This method and its main innovations were offered by the author in 1983 in the former USSR. Now the author shows in a series of articles the huge possibilities of this idea in many fields such as space, aviation, energy, energy transmission, beam amplification, light transformation and so on. This article considers the direct transfer of light beam energy to mechanical energy and back.

Application of different variants of the BEM in numerical modeling of bioheat transfer problems.

PubMed

Majchrzak, Ewa

2013-09-01

Heat transfer processes proceeding in the living organisms are described by the different mathematical models. In particular, the typical continuous model of bioheat transfer bases on the most popular Pennes equation, but the Cattaneo-Vernotte equation and the dual phase lag equation are also used. It should be pointed out that in parallel are also examined the vascular models, and then for the large blood vessels and tissue domain the energy equations are formulated separately. In the paper the different variants of the boundary element method as a tool of numerical solution of bioheat transfer problems are discussed. For the steady state problems and the vascular models the classical BEM algorithm and also the multiple reciprocity BEM are presented. For the transient problems connected with the heating of tissue, the various tissue models are considered for which the 1st scheme of the BEM, the BEM using discretization in time and the general BEM are applied. Examples of computations illustrate the possibilities of practical applications of boundary element method in the scope of bioheat transfer problems.

Phosphorescence and Energy Transfer in Rigid Solutions.

ERIC Educational Resources Information Center

Enciso, E.; Cabello, A.

1980-01-01

Describes an experiment which illustrates the general aspects of intermolecular energy transfer between triplet states in rigid solutions of organic compounds solved in an ethanol-ether mixture. Measurements of quenching and energy transfer processes are made using the chemicals of benzophenone and naphthalene. (CS)

Cooperative heat transfer and ground coupled storage system

DOEpatents

Metz, Philip D.

1982-01-01

A cooperative heat transfer and ground coupled storage system wherein collected solar heat energy is ground stored and permitted to radiate into the adjacent ground for storage therein over an extended period of time when such heat energy is seasonally maximally available. Thereafter, when said heat energy is seasonally minimally available and has propagated through the adjacent ground a substantial distance, the stored heat energy may be retrieved by a circumferentially arranged heat transfer means having a high rate of heat transfer.

Cooperative heat transfer and ground coupled storage system

DOEpatents

Metz, P.D.

A cooperative heat transfer and ground coupled storage system wherein collected solar heat energy is ground stored and permitted to radiate into the adjacent ground for storage therein over an extended period of time when such heat energy is seasonally maximally available. Thereafter, when said heat energy is seasonally minimally available and has propagated through the adjacent ground a substantial distance, the stored heat energy may be retrieved by a circumferentially arranged heat transfer means having a high rate of heat transfer.

10 CFR 32.20 - Same: Records and material transfer reports.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 10 Energy 1 2010-01-01 2010-01-01 false Same: Records and material transfer reports. 32.20 Section 32.20 Energy NUCLEAR REGULATORY COMMISSION SPECIFIC DOMESTIC LICENSES TO MANUFACTURE OR TRANSFER... material transfer reports. (a) Each person licensed under § 32.18 shall maintain records of transfer of...

10 CFR 32.20 - Same: Records and material transfer reports.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 1 2011-01-01 2011-01-01 false Same: Records and material transfer reports. 32.20 Section 32.20 Energy NUCLEAR REGULATORY COMMISSION SPECIFIC DOMESTIC LICENSES TO MANUFACTURE OR TRANSFER... material transfer reports. (a) Each person licensed under § 32.18 shall maintain records of transfer of...

10 CFR 32.12 - Same: Records and material transfer reports.

Code of Federal Regulations, 2011 CFR

2011-01-01

... 10 Energy 1 2011-01-01 2011-01-01 false Same: Records and material transfer reports. 32.12 Section 32.12 Energy NUCLEAR REGULATORY COMMISSION SPECIFIC DOMESTIC LICENSES TO MANUFACTURE OR TRANSFER... material transfer reports. (a) Each person licensed under § 32.11 shall maintain records of transfer of...

77 FR 73654 - Eau Galle Renewable Energy Company, Eau Galle Hydro, LLC; Notice of Transfer of Exemption

Federal Register 2010, 2011, 2012, 2013, 2014

2012-12-11

... Renewable Energy Company, Eau Galle Hydro, LLC; Notice of Transfer of Exemption 1. By letter filed October 12, 2012, Eau Galle Renewable Energy Company informed the Commission that its exemption from... transferred to Eau Galle Renewable Energy Company by letter.\\2\\ The project is located on the Eau Galle River...