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At least 19 records

Delocalization and stretch-bend mixing of the HOH bend in liquid water

Liquid water’s rich sub-picosecond vibrational dynamics arise from the interplay of different high- and low-frequency modes evolving in a strong yet fluctuating hydrogen bond network. Recent studies of the OH stretching excitations of H 2 O indicate that they are delocalized over several molecules, raising questions about whether the bending vibrations are similarly delocalized. In this paper, we take advantage of an improved 50 fs time-resolution and broadband infrared (IR) spectroscopy to interrogate the 2D IR lineshape and spectral dynamics of the HOH bending vibration of liquid H2O. Indications of strong bend-stretch coupling are observed in early time 2D IR spectra through a broad excited state absorption that extends from 1500 cm -1 to beyond 1900 cm -1 , which corresponds to transitions from the bend to the bend overtone and OH stretching band between 3150 and 3550 cm -1 . Pump-probe measurements reveal a fast 180 fs vibrational relaxation time, which results in a hot-ground state spectrum that is the same as observed for water IR excitation at any other frequency. The fastest dynamical time scale is 80 fs for the polarization anisotropy decay, providing evidence for the delocalized or excitonic character of the bend. Finally, normal mode analysis conducted on water clusters extracted from molecular dynamics simulations corroborate significant stretch-bend mixing and indicate delocalization of δ HOH on 2-7 water molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Conceptual design of front ends for the advanced photon source multi-bend achromats upgrade

The proposed Advanced Photon Source (APS) upgrade from a double-bend achromats (DBA) to multi-bend achromats (MBA) lattice with ring energy change from 7 GeV to 6 GeV and beam current from 100 mA to 200 mA poses new challenges for front ends. All front ends must be upgraded to fulfill the following requirements: 1) handle the high heat load from two insertion devices in either inline or canted configuration, 2) include a clearing magnet in the front end to deflect and dump any electrons in case the electrons escape from the storage ring during swap-out injection with the safety shutters open, 3) incorporate the next generation x-ray beam position monitors (XBPMs) into the front end to meet the new stringent beam stability requirements. This paper presents the evaluation of the existing APS front ends and standardizes the insertion device (ID) front ends into two types: one for the single beam and one for the canted beams. The conceptual design of high heat load front end (HHLFE) and canted undulator front end (CUFE) for APS MBA upgrade is presented.

43 PARTICLE ACCELERATORS↗

Upper limit for the effect of elastic bending stress on the saturation magnetization of L a 0.8 S r 0.2 Mn O 3

In this study, using polarized neutron reflectometry, we measured the influence of elastic bending stress on the magnetization depth profile of a La 0.8 Sr 0.2 MnO 3 (LSMO) epitaxial film grown on a SrTiO 3 substrate. The elastic bending strain of ±0.03% has no obvious effect on the magnetization depth profile at saturation. This result is in stark contrast to that of (La 1-x Pr x )1-yCayMnO 3 (LPCMO) films for which strain of ±0.01% produced dramatic changes in the magnetization profile and Curie temperature. We attribute the difference between the influence of strain on the saturation magnetization in LSMO (weak or none) and LPCMO (strong) to a difference in the ability of LSMO (weak or none) and LPCMO (strong) to phase separate. Our observation provides an upper limit of tuning LSMO saturation magnetization via elastic strain effect.

36 MATERIALS SCIENCE↗

Electrical bending actuation of gold-films with nanotextured surfaces

An actuating material system comprising a gold-film with nanotextured surface was fabricated. Using electroless gold plating onto a substrate of porous anodized aluminum oxide, a thin film of gold with a high density of short gold nanofibers on its surface was made. When one end of such a film was connected to an ion generator, bending was achieved upon electrical charging in air. Experiments showed that the free end of an 8 mm film could be displaced by more than 1.6 mm with a bending strain of 0.08%. In contrast with other types of thin-film artificial muscle materials, the present Au-film did not require any electrolyte to function. With the relatively easy fabrication method, this nanotextured film shows promising actuation behavior in air. Actuation systems based on a number of mechanisms have been developed in the last few decades, including electric, ionic, photonic, pneumatic, and thermal. As discussed in detail in Madden et al. and Brochu and Pei,11 the weaknesses of these materials include bulkiness, low stress or strain generation, low strain rate, long response time, short cycle life, and low energy efficiency. Recent developments have involved the possibilities to use the unique properties of nanostructures to produce actuation, such as in nanostructured carbon, nanoporous gold or platinum, V 2 O 5 nanofibre sheet, electroactive nanostructured polymers, hybrid carbon nanotube yarn, niobium nanowire yarn, and anodized aluminum oxide (AAO). Here, we introduce a nanostructured material system comprising a gold film with a high density of short gold-nanofibers attached to one side, which can bend to produce a large displacement (~1.6 mm) upon electrical charging through an ion generator. In addition to the displacement, the functionality without the need of an electrolyte is another advantage for using this material system as actuators. We discuss the fabrication and characterization methods, the morphology, and the actuating properties of this system here. To achieve a metal film with a nanotextured surface, electroless gold-plating was performed on substrates of AAO with a characteristic nano-honeycomb structure consisting of >10 10 pores per cm 2 . The fabrication of the AAO substrates followed the procedures described in Cheng and Ngan. The anodization condition for the AAO was 40 V against graphite electrode in saturated oxalic acid at 18 °C for 2 h. The pore diameter observed was 50 ± 5 nm. By using an electroless gold-plating method described by Kohli et al.,22 gold in short nanofiber form was deposited into the pores of the AAO template. As shown in Figs. 1(a) and 1(b), in addition to partially filling the pores with gold, the top surface of the AAO template was coated with a thin gold film (~100 nm) of Au. A ~30 μm layer of lacquer was then painted on the top of the thin gold film to serve as a supporting layer.

42 ENGINEERING↗

Theoretical investigation of the relaxation of the bending mode of CH{sub 2}(X{sup ~}) by collisions with helium

We have earlier determined the dependence on the bending angle of the interaction of the methylene radical (CH{sub 2}) in its X{sup ~3}B{sub 1} state with He [L. Ma, P. J. Dagdigian, and M. H. Alexander, J. Chem. Phys. 136, 224306 (2012)]. By integration over products of the bending vibrational wave function, in a quantum close-coupled treatment we have calculated cross sections for the ro-vibrational relaxation of CH{sub 2}(X{sup ~}). Specifically, we find that cross sections for a loss of one vibrational quantum (v{sub b} = 2 → 1 and 1 → 0) are roughly two orders of magnitude smaller, and those for a loss of two vibrational quanta (v{sub b} = 2 → 0) four orders of magnitude smaller, than those for pure rotational relaxation. In addition, no clear cut dependence on the energy gap is seen.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A surface with stress, extensional elasticity, and bending stiffness

We demonstrate that the surface of a commonly used polydimethylsiloxane formulation (PDMS, Sylgard 184) treated by ultraviolet ozonolysis (UVO) has significant surface stress, considerable extensional elasticity (the “Shuttleworth Effect”), and surface bending elasticity.

Lapinski, Nicole↗

The Building ENergy Demand (BEND) Model: A Comprehensive Composite Building Energy Modeling Framework

The Building ENergy Demand (BEND) model was developed at Pacific Northwest National Laboratory (PNNL) to simulate climate-dependent hourly building energy demand with the ability to disaggregate down to or aggregate up to any geographic area of interest, including counties, states, electric utility service territories, and census regions. The BEND modeling framework is designed to study the effects of climate change, economics, technology advancement, and various mitigation policies on aggregate building energy demand. To make the process computationally feasible, BEND reduces granularity in building characteristics and weather forcing while maintaining enough detail to minimize systematic differences (biases) between BEND results and data from the Energy Information Administration (EIA). Based on the Commercial Building Energy Consumption Survey (CBECS) and Residential Energy Consumption Survey (RECS) databases, BEND establishes a set of representative buildings with predefined sets of building types, sizes, and vintages. These representative buildings are defined for each of the four U.S. census regions and the five climate zones used by the EIA for building surveys (hereafter “EIA climate zones”). BEND’s representative buildings are based on a statistical analysis of the CBECS and RECS databases that infers detailed parameters such as construction type, thermal properties, internal loads, equipment and mechanical systems, and operation schedules from the high-level descriptors in those databases (building type, vintage, size, and location). The representative buildings are simplified and consolidated into a set of prototype buildings for the purpose of simulating building energy demand. Combining the prototype buildings with weather files from selected locations and years, BEND creates a set of simulation-ready building models to be run using the EnergyPlus simulation engine (EnergyPlus). The base spatial unit of each BEND simulation is a subregion that is the intersection of an International Energy Conservation Code climate zone, a census region, and an EIA climate zone; analysis for each spatial unit is influenced by the weather file BEND selects to represent the climate-similar area. The major simulation outputs of interest to BEND are hourly energy consumption values for each simulated year, possibly for multiple fuel types. Based on building-stock weights derived from the CBECS/RECS data, the hourly output streams are aggregated to a single, 8760-hour load profile for each of the major building categories—residential and commercial—with the possibility of segregating by fuel types. To correct for biases inherent in the use of a limited suite of representative buildings, BEND is calibrated against observational targets of total annual building energy consumption and hourly load profiles (including peak demand) obtained for the decision-relevant geographic scales of interest (e.g., total electric load data for individual balancing authorities available from EIA). Based on available data such as population distribution, BEND is able to aggregate both up and down scales, allowing the study of building energy demand over a range of spatial scales (e.g., states or counties within the Western Electricity Coordinating Council, Eastern Interconnection, or the entire U.S.) and/or subsets of building types (e.g., office buildings with particular size ranges).

24 POWER TRANSMISSION AND DISTRIBUTION↗

Dynamic Recrystallization and Metal Flow Behavior of AZ31 Magnesium Alloy Bending Products Processed by Staggered Extrusion

Traditional curved products are obtained in two steps, which consist of an extrusion process and a bending process. There are many bottlenecks to this, such as long processing cycle, low efficiency, and difficulty in controlling the product quality. In this paper, a new staggered extrusion (SE) process was proposed to obtain magnesium alloy bending products. Bending products can be extruded by a staggered punch which has a step-like structure at one end. The experimental results show that with increased staggered distance (h) of the punch, the bending height of the bending products increased significantly. Compared with traditional extrusion, the grains of the bending products obtained by SE are refined. The increase in h is one of the reasons for the asymmetric distribution of axial velocity at the die exit of AZ31 magnesium alloy bending products. The asymmetric distribution of the flow velocity field of bending products during SE is one of the contributors for the bending characteristics to the bending products. The SE enables the use of extrusion in many applicable fields and enriches the types of bending products.

36 MATERIALS SCIENCE↗