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NASA NTRS2021

Direct Multipoint Observations Capturing the Reformation of a Supercritical Fast Magnetosonic Shock

Using multipoint Magnetospheric Multiscale (MMS) observations in an unusual string-of-pearls configuration, we examine in detail observations of the reformation of a fast magnetosonic shock observed on the upstream edge of a foreshock transient structure upstream of Earth’s bow shock. The four MMS spacecraft were separated by several hundred km, comparable to suprathermal ion gyro-radius scales or several ion inertial lengths. At least half of the shock reformation cycle was observed, with a new shock ramp rising up out of the “foot” region of the original shock ramp. Using the multipoint observations, we convert the observed time-series data into distance along the shock normal in the shock’s rest frame. That conversion allows for a unique study of the relative spatial scales of the shock’s various features, including the shock’s growth rate, and how they evolve during the reformation cycle. Analysis indicates that: the growth rate increases during reformation, electron-scale physics play an important role in the shock reformation, and energy conversion processes also undergo the same cyclical periodicity as reformation. Strong, thin electron-kinetic-scale current sheets and large-amplitude electrostatic and electromagnetic waves are reported. Evidence is also presented of nonlinear wave decay from electromagnetic whistler-mode “lion roars” to electrostatic solitary waves in the downstream plasma regime. Results highlight the critical cross-scale coupling between electron-kinetic-and ion-kinetic-scale processes and details of the nature of nonstationarity, shock-front reformation at collisionless, fast magnetosonic shocks.

D L Turner↗

DOE OSTI2016

PGSFR General Arrangement

The Nuclear Island of the PGSFR is constructed upon the seismic isolation structure bearing a common basemat of the Reactor Building and the Auxiliary Building. The Reactor Building is divided into two different functional structures: 1) containment structure comprised of a operating floor, head access area (HAA), annulus area and etc., 2) the other areas accessible to reactor vault area outside of the containment structure via the Auxiliary Building. The arrangement of the Auxiliary Building is composed of symmetric divisional areas where there are two steam generators, heat exchangers of the Decay Heat Removal System (DHRS), facilities of the Intermediate Sodium Purification System (ISPS), the Primary Inert Gas Processing System (PIGPS), a main control room (MCR), electric equipment rooms, and main steam valve houses (MSVH), and etc. The general arrangement of the Reactor Building and the Auxiliary Building of the PGSFR is currently in development. Not only NSSS but supporting systems have not been finalized yet. Moreover, the other facility buildings such as a Turbine Generator Building, a fuel cycle facility, radwaste treatment facilities, and etc. have to be designed with relevant interfaces to the Reactor Building and the Auxiliary Building. We can expect additional modifications to optimize the general arrangement. However, the basic principles such as sodium and non-sodium segregation, convenient accessibility and maintenance, economics of architectural volume would be kept in the design. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2012

Measuring Sparticles with the Matrix Element

We apply the Matrix Element Method (MEM) to mass determination of squark pair production with direct decay to quarks and LSP at the LHC, showing that simultaneous mass determination of squarks and LSP is possible. We furthermore propose methods for inclusion of QCD radiation effects in the MEM. The goal of the LHC at CERN, scheduled to start this year, is to discover new physics through deviations from the Standard Model (SM) predictions. After discovery of deviations from the SM, the next step will be classification of the new physics. An important first goal in this process will be establishing a mass spectrum of the new particles. One of the most challenging scenarios is pair-production of new particles which decay to invisible massive particles, giving missing energy signals. Many methods have been proposed for mass determination in such scenarios (for a recent list of references, see e.g. [1]). In this proceeding, we report the first steps in applying the Matrix Element Method (MEM) in the context of supersymmetric scenarios giving missing energy signals. After a quick review of the MEM, we will focus on squark pair production, a process where other mass determination techniques have difficulties to simultaneously determine the LSP and squark masses. Finally, we will introduce methods to extend the range of validity of the MEM, by taking into account initial state radiation (ISR) in the method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Probing triple-Higgs productions via 4 b 2 γ decay channel at a 100 TeV hadron collider

We report that the quartic self-coupling of the Standard Model Higgs boson can only be measured by observing the triple-Higgs production process, but it is challenging for the LHC Run 2 or International Linear Collider (ILC) at a few TeV because of its extremely small production rate. In this paper, we present a detailed Monte Carlo simulation study of the triple-Higgs production through gluon fusion at a 100 TeV hadron collider and explore the feasibility of observing this production mode. We focus on the decay channel HHH →$b\bar{b}$$b\bar{b}$γγ, investigating detector effects and optimizing the kinematic cuts to discriminate the signal from the backgrounds. Our study shows that, in order to observe the Standard Model triple-Higgs signal, the integrated luminosity of a 100 TeV hadron collider should be greater than 1.8×10 4 ab ₋1 . We also explore the dependence of the cross section upon the trilinear (λ 3 ) and quartic (λ 4 ) self-couplings of the Higgs. Ultimately, we find that, through a search in the triple-Higgs production, the parameters λ 3 and λ 4 can be restricted to the ranges [₋1,5] and [₋20,30], respectively. We also examine how new physics can change the production rate of triple-Higgs events. For example, in the singlet extension of the Standard Model, we find that the triple-Higgs production rate can be increased by a factor of O(10).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Dynamics of High Molecular Weight Cylindrical and Lamellar Block Copolymers with X‐ray Photon Correlation Spectroscopy

Here, the structure and dynamics of polystyrene (PS)-b-poly(ethylene oxide) block copolymers (BCPs) are studied. The BCPs exhibit microphase-separated cylindrical and lamellar morphologies. Structural dynamics are measured with X-ray photon correlation spectroscopy in the small-angle regime. Morphologies and domain sizes are evaluated using small-angle X-ray scattering (SAXS), scanning electron microscopy, and atomic force microscopy. Different solvent processing conditions are investigated. Grain sizes evaluated using SAXS are found to depend on processing only for the rubbery majority BCP. The structural relaxation times are examined as a function of PS volume fraction, temperature, morphology, and structural sizes. Well above the glass transition temperature (T g ) of PS, all samples exhibit stretched autocorrelation decays and diffusive dynamics. Near T g of PS, the dynamics of all samples are anomalous with compressed autocorrelation decays and hyperdiffusive dynamics. This transition occurs at 153 °C or 1.13 T g of PS. In the diffusive regime (at high temperature), structural relaxation times are dependent on the processing method. Near PS T g (at low temperature), structural relaxation times scale with the PS volume fraction. Structural relaxation times do not correlate with grain size, indicating that the out-of-equilibrium state of PS dominates the structural dynamics of these strongly phase-segregated BCPs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2011

Beta-decay of nuclei near the neutron shell N = 126

A self-consistent approach to the weak interaction rates is presented. It is based on the generalized energy-density functional method and continuum QRPA. The study has been made of the {beta}-decay total energy releases, half-lives and {beta}-delayed neutron emission branchings for recently identified near-spherical nuclei with charge numbers Z = 76-79 approaching the closed neutron shell at N = 126. Together with our previous calculations near N = 28, 50, 82 this provides an important update to the standard set of weak rates for the r-process modeling, radioactive beam experiments and advanced reactor applications. Within the fully microscopic framework a significant competition is found of the Gamow-Teller and first-forbidden decay contributions to the total half-lives.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2015

Testing the Delayed Gamma Capability in MCNP6

The mission of the Domestic Nuclear Detection Office is to quickly and reliably detect unauthorized attempts to import or transport special nuclear material for use against the United States. Developing detection equipment to meet this objective requires accurate simulation of both the detectable signature and detection mechanism. A delayed particle capability was initially added to MCNPX 2.6.A in 2005 to sample the radioactive fission product parents and emit decay particles resulting from the decay chain. To meet the objectives of detection scenario modeling, the capability was designed to sample a particular time for emitting particular multiplicity of a particular energy. Because the sampling process of selecting both time and energy is interdependent, to linearize the time and emission sampling, atom densities are computed at several discrete time steps, and the time-integrated production is computed by multiplying the atom density by the decay constant and time step size to produce a cumulative distribution function for sampling the emission time, energy, and multiplicity. The delayed particle capability was initially given a time-bin structure to help reasonably reproduce, from a qualitative sense, a fission benchmark by Beddingfield, which examined the delayed gamma emission. This original benchmark was only qualitative and did not contain the magnitudes of the actual measured data but did contain relative graphical representation of the spectra. A better benchmark with measured data was later provided by Hunt, Mozin, Reedy, Selpel, and Tobin at the Idaho Accelerator Center; however, because of the complexity of the benchmark setup, sizable systematic errors were expected in the modeling, and initial results compared to MCNPX 2.7.0 showed errors outside of statistical fluctuation. Presented in this paper is a more simplified approach to benchmarking, utilizing closed form analytic solutions to the granddaughter equations for particular sets of decay systems. We examine five different decay chains (two-stage decay to stable) and show the predictability of the MCNP6 delayed gamma feature. Results do show that while the default delayed gamma calculations available in the MCNP6 1.0 release can give accurate results for some isotopes (e.g., 137 Ba), the percent differences between the closed form analytic solutions and the MCNP6 calculations were often >40% ( 28 Mg, 28 Al, 42 K, 47 Ca, 47 Sc, 60 Co). With the MCNP6 1.1 Beta release, the tenth entry on the DBCN card allows improved calculation within <5% as compared to the closed form analytic solutions for immediate parent emissions and transient equilibrium systems. While the tenth entry on the DBCN card for MCNP6 1.1 gives much better results for transient equilibrium systems and parent emissions in general, it does little to improve daughter emissions of secular equilibrium systems. Finally, hypotheses were presented as to why daughter emissions of secular equilibrium systems might be mispredicted in some cases and not in others.

42 ENGINEERING↗

DOE OSTI2013

Developing highly scalable fluid solvers for enabling multiphysics simulation.

We performed an investigation into explicit algorithms for the simulation of incompressible flows using methods with a finite, but small amount of compressibility added. Such methods include the artificial compressibility method and the lattice-Boltzmann method. The impetus for investigating such techniques stems from the increasing use of parallel computation at all levels (processors, clusters, and graphics processing units). Explicit algorithms have the potential to leverage these resources. In our investigation, a new form of artificial compressibility was derived. This method, referred to as the Entropically Damped Artificial Compressibility (EDAC) method, demonstrated superior results to traditional artificial compressibility methods by damping the numerical acoustic waves associated with these methods. Performance nearing that of the lattice- Boltzmann technique was observed, without the requirement of recasting the problem in terms of particle distribution functions; continuum variables may be used. Several example problems were investigated using a finite-di erence and finite-element discretizations of the EDAC equations. Example problems included lid-driven cavity flow, a convecting Taylor-Green vortex, a doubly periodic shear layer, freely decaying turbulence, and flow over a square cylinder. Additionally, a scalability study was performed using in excess of one million processing cores. Explicit methods were found to have desirable scaling properties; however, some robustness and general applicability issues remained.

Clausen, Jonathan R↗

DOE OSTI2023

Search for flavour-changing neutral current interactions of the top quark and the Higgs boson in events with a pair of $τ$-leptons in $pp$ collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A search for flavour-changing neutral current (FCNC) $tqH$ interactions involving a top quark, another up-type quark ($q = u, c$), and a Standard Model (SM) Higgs boson decaying into a $τ$-lepton pair ($H$ → $τ$ + $τ$ - ) is presented. The search is based on a dataset of pp collisions at $\sqrt{s}$ = 13 TeV that corresponds to an integrated luminosity of 139 fb -1 recorded with the ATLAS detector at the Large Hadron Collider. Two processes are considered: single top quark FCNC production in association with a Higgs boson ($pp$ → $tH$), and top quark pair production in which one of top quarks decays into $Wb$ and the other decays into $qH$ through the FCNC interactions. The search selects events with two hadronically decaying $τ$-lepton candidates ($τ$ had ) or at least one $τ$ had with an additional lepton ($e, µ$), as well as multiple jets. Event kinematics is used to separate signal from the background through a multivariate discriminant. A slight excess of data is observed with a significance of 2.3$σ$ above the expected SM background, and 95% CL upper limits on the $t → qH$ branching ratios are derived. The observed (expected) 95% CL upper limits set on the $t → cH$ and $t → uH$ branching ratios are 9.4 × 10 -4 (${4.8}^{+2.2}_{-1.4}$ × 10 -4 ) and 6.9 × 10 -4 (${3.5}^{+1.5}_{-1.0}$ × 10 -4 ), respectively. The corresponding combined observed (expected) upper limits on the dimension-6 operator Wilson coefficients in the effective $tqH$ couplings are $C$ $c$φ < 1.35 (0.97) and $C$ $u$φ < 1.16 (0.82).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2011

Leptonic B Decays at BaBar

The authors will present the most recent results on leptonic B decays B{sup {+-}(0)} {yields} K*{sup {+-}(0)} {nu}{bar {nu}} and B{sup {+-}} {yields} {mu}{sup {+-}}{nu}, based on the data collected by the BaBar detector at PEP-II, an asymmetric e{sup +}e{sup -} collider at the center of mass energy of the {Upsilon}(4S) resonance. Rare B decays have always been a standard probe for New Physics (NP) searches. The very low Standard Model (SM) rate of these decays often make them unaccessible with the present experimental datasets, unless NP effects enhance the rate up to the current experimental sensitivity. Moreover, as NP effects can modify the decay kinematic, particular attention must be payed in order to perform a model independent analysis. A B-Factory provides an unique environment where to investigate these processes. The high number of B{bar B} pairs produced by a B-Factory often allows to approach the needed experimental sensitivity. Moreover, the clean environment and the closed kinematic of the initial state enable to obtaining a very pure sample where to look for these decays.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2014

Search for DM at the LHC using vector boson fusion

The Supersymmetry (SUSY) models are the best candidates to provide a cosmological connection to particle physics. The SUSY particles responsible for satisfying the dark matter content can be observed via cascade decay prcesses from the squarks, gluino productions. However if the squarks, gluinos are heavy, these particles also can be detected via vector boson fusion (VBF) production processes. In this review, I will summarize the search strategies involve VBF which will be very important to establish the cosmological connection.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Development of 225Ac-doped biocompatible nanoparticles for targeted alpha therapy

Abstract Targeted alpha therapy (TAT) relies on chemical affinity or active targeting using radioimmunoconjugates as strategies to deliver α-emitting radionuclides to cancerous tissue. These strategies can be affected by transmetalation of the parent radionuclide by competing ions in vivo and the bond-breaking recoil energy of decay daughters. The retention of α-emitting radionuclides and the dose delivered to cancer cells are influenced by these processes. Encapsulating α-emitting radionuclides within nanoparticles can help overcome many of these challenges. Poly(lactic- co -glycolic acid) (PLGA) nanoparticles are a biodegradable and biocompatible delivery platform that has been used for drug delivery. In this study, PLGA nanoparticles are utilized for encapsulation and retention of actinium-225 ([ 225 Ac]Ac 3+ ). Encapsulation of [ 225 Ac]Ac 3+ within PLGA nanoparticles (Z ave = 155.3 nm) was achieved by adapting a double-emulsion solvent evaporation method. The encapsulation efficiency was affected by both the solvent conditions and the chelation of [ 225 Ac]Ac 3+ . Chelation of [ 225 Ac]Ac 3+ to a lipophilic 2,9-bis-lactam-1,10-phenanthroline ligand ([ 225 Ac]AcBLPhen) significantly decreased its release (< 2%) and that of its decay daughters (< 50%) from PLGA nanoparticles. PLGA nanoparticles encapsulating [ 225 Ac]AcBLPhen significantly increased the delivery of [ 225 Ac]Ac 3+ to murine (E0771) and human (MCF-7 and MDA-MB-231) breast cancer cells with a concomitant increase in cell death over free [ 225 Ac]Ac 3+ in solution. These results demonstrate that PLGA nanoparticles have potential as radionuclide delivery platforms for TAT to advance precision radiotherapy for cancer. In addition, this technology offers an alternative use for ligands with poor aqueous solubility, low stability, or low affinity, allowing them to be repurposed for TAT by encapsulation within PLGA nanoparticles. Graphical Abstract

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Photoswitching dynamics of a guanidine anion receptor

Photoswitchable molecules involving large-scale structural changes such as E/Z photoisomerization offer remarkable opportunities for light-stimulated catch-and-release chemical separations. While the feasibility of this photochemically driven mechanism has been demonstrated in pioneering studies, the electronic excited-state relaxation processes and concomitant structural changes of such a functional photoswitcher remain largely unexplored. Here, we investigate an exceptional photoswitchable molecule, 2-pyridyl-diiminoguanidinium (2PyDIG), which exhibits strong and selective anion binding, along with an extraordinary capability for light-induced release of a guest ion. Through time-resolved fluorescence measurements and multireference and time-dependent density functional theory calculations, we reveal the dynamics underlying electronic excited state relaxation and photoisomerization central to photoswitching. A very rapid and dominant decay component was found that is consistent with radiationless de-excitation from S 1 to S 0 through conical intersections. This process competes effectively with the slower photoisomerization process taking place in 94 ps. We further identified the underlying causes through theoretical calculations and potential routes towards improved photoisomerization efficiencies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1979

Properties and effects of dust particles suspended in the Martian atmosphere

Direct measurements of the optical depth above the two Viking landers are presented for a period covering the summer, fall, and winter seasons in the Northern Hemisphere, a time period during which two global dust storms occurred. The data are used to define the properties of suspended dust particles in the Martian atmosphere and to assess their role in a number of meteorological and geological processes. Major conclusions are that (1) both the radiative effects of dust particles and the thermodynamical effects of large-scale atmospheric motions have a significant impact on the vertical temperature structure; (2) Pertinent feedback effects play an important part in the generation of some local dust storms, in the expansion of local dust storms to global proportions, and in the subsequent decay of global dust storms; (3) An important mechanism for the removal of dust particles from the atmosphere is the CO2 condensation-sedimentation process; and (4) that the polar laminae are constructed from atmospheric dust and water ice is hypothesized.

Pollack, J. B.↗

DOE OSTI2017

Making two-photon processes dominate one-photon processes using mid-IR phonon polaritons

Phonon polaritons are guided hybrid modes of photons and optical phonons that can propagate on the surface of a polar dielectric. In this work, we show that the precise combination of confinement and bandwidth offered by phonon polaritons allows for the ability to create highly efficient sources of polariton pairs in the mid-IR/terahertz frequency ranges. Specifically, these polar dielectrics can cause emitters to preferentially decay by the emission of pairs of phonon polaritons, instead of the previously dominant single-photon emission. We show that such two-photon emission processes can occur on nanosecond time scales and can be nearly 2 orders of magnitude faster than competing single-photon transitions, as opposed to being as much as 8–10 orders of magnitude slower in free space. These results are robust to the choice of polar dielectric, allowing potentially versatile implementation in a host of materials such as hexagonal boron nitride, silicon carbide, and others. Our results suggest a design strategy for quantum light sources in the mid-IR/terahertz: ones that prefer to emit a relatively broad spectrum of photon pairs, potentially allowing for new sources of both single and multiple photons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2012

Radiotoxicity Characterization of Multi-Recycled Thorium Fuel - 12394

As described in companion papers, Westinghouse is proposing the implementation of a thorium based fuel cycle to burn the transuranic (TRU) contained in the used nuclear fuel. The potential of thorium as a TRU burner is described in another paper presented at this conference. This paper analyzes the long-term impact of thorium on the front-end and backend of the fuel cycle. This is accomplished by an assessment of the isotopic make-up of Th in a closed cycle and its impact on representative metrics, such as radiotoxicity, decay heat and gamma heat. The behavior in both thermal and fast neutron energy ranges has been investigated. Irradiation in a Th fuel PWR has been assumed as representative of the thermal range, while a Th fuel fast reactor (FR) has been employed to characterize the behavior in the high-energy range. A comparison with a U-fuel closed-cycle FR has been undertaken in an attempt of a more comprehensive evaluation of each cycle's long-term potential. As the Th fuel undergoes multiple cycles of irradiation, the isotopic composition of the recycled fuel changes. Minor Th isotopes are produced; U-232 and Pa-231 build up; the U vector gradually shifts towards increasing amounts of U-234, U-235 etc., eventually leading to the production of non negligible amounts of TRU isotopes, especially Pu-238. The impact of the recycled fuel isotopic makeup on the in-core behavior is mild, and for some aspects beneficial, i.e. the reactivity swing during irradiation is reduced as the fertile characteristics of the fuel increase. On the other hand, the front and the back-end of the fuel cycle are negatively affected due to the presence of Th-228 and U-232 and the build-up of higher actinides (Pu-238 etc.). The presence of U-232 can also be seen as advantageous as it represents an obstacle to potential proliferators. Notwithstanding the increase in the short-term radiotoxicity and decay heat in the multi-recycled fuel, the Th closed cycle has some potentially substantial advantages compared to the U cycle, such as the smaller actinide radiotoxicity and decay heat for up to 25,000 years after irradiation. In order for these benefits to materialize, the capability to reprocess and remotely manufacture industrial amounts of recycled fuel appears to be the key. Westinghouse is proposing the implementation of a thorium based fuel cycle to burn the TRU contained in the current UNF. The general approach and the potential of thorium as TRU burner is described in other papers presented at this conference. The focus of this paper is to analyze the long-term potential of thorium, once the legacy TRU has been exhausted and the thorium reactor system will become self-sufficient. Therefore, a comparison of Th closed cycle, in fast and thermal neutron energy ranges, vs. U closed cycle, in the fast energy range, has been undertaken. The results presented focus on selected backend and front-end metrics: isotopic actinide composition and potential implications on ingested radiotoxicity, decay heat and gamma heat. The evaluation confirms potential substantial improvements in the backend of the fuel cycle by transitioning to a thorium closed cycle. These benefits are the result of a much lower TRU content, in particular Pu-241, Am-241 and Pu-240, characterizing the Th vs. U actinide inventories, and the ensuing process waste to be disposed. On the other hand, the larger gamma activity of Th recycled fuel, consisting predominantly of hard gammas from U-232's decay products, is a significant challenge for fuel handling, transportation and manufacturing but can be claimed as beneficial for the proliferation resistance of the fuel. It is worth remembering that in our perspective the Th closed cycle and the U closed cycle will follow a transmutation phase which will likely take place over several decades and dictate the technologies required. These will likely include remote fuel manufacturing, regardless of the specific system adopted for the transmutation, which could then be inherited for the ensuing closed cycles. Finally, specific data related to the fuel manufacturing and separation technologies and their performance in the prospected industrial scale deployment, are key for further quantification of the potential merits of the options explored. Further studies in this direction should be warranted before making definitive conclusion. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2016

Status and results from the decay spectroscopy project EURICA (Euroball-RIKEN cluster array)

β- and isomer-decay spectroscopy are sensitive probes of nuclear structure, and are often the only techniques capable of providing data for exotic nuclei that are produced with very low rates. Decay properties of exotic nuclei are also essential to model astrophysical events responsible for the evolution of the universe such as the rp- and r-processes. The EURICA project (EUROBALL RIKEN Cluster Array) has been launched in 2012 with the goal of performing spectroscopy of very exotic nuclei. Since 2012, five experimental campaigns have been successfully completed using fragmentation of {sup 124}Xe beam and in-flight-fission of {sup 238}U beam. In these proceedings we will introduce the experimental setup and highlight some key recent results around {sup 78}Ni, {sup 132}Sn, and {sup 110}Zn published during 2014 and 2015.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2014

Resonant vibrational energy transfer in ice Ih

Fascinating anisotropy decay experiments have recently been performed on H{sub 2}O ice Ih by Timmer and Bakker [R. L. A. Timmer, and H. J. Bakker, J. Phys. Chem. A 114, 4148 (2010)]. The very fast decay (on the order of 100 fs) is indicative of resonant energy transfer between OH stretches on different molecules. Isotope dilution experiments with deuterium show a dramatic dependence on the hydrogen mole fraction, which confirms the energy transfer picture. Timmer and Bakker have interpreted the experiments with a Förster incoherent hopping model, finding that energy transfer within the first solvation shell dominates the relaxation process. We have developed a microscopic theory of vibrational spectroscopy of water and ice, and herein we use this theory to calculate the anisotropy decay in ice as a function of hydrogen mole fraction. We obtain very good agreement with experiment. Interpretation of our results shows that four nearest-neighbor acceptors dominate the energy transfer, and that while the incoherent hopping picture is qualitatively correct, vibrational energy transport is partially coherent on the relevant timescale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗