High-Pressure X-ray Diffraction and Vibrational Spectroscopy of Polyethylene: Evidence for a Structural Phase Transition
Abstract not provided
Dattelbaum, D. M.↗
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Collective Vibrational Strong Coupling Effects on Molecular Vibrational Relaxation and Energy Transfer: Numerical Insights via Cavity Molecular Dynamics Simulations**
Abstract For a small fraction of hot CO 2 molecules immersed in a liquid‐phase CO 2 thermal bath, classical cavity molecular dynamics simulations show that forming collective vibrational strong coupling (VSC) between the C=O asymmetric stretch of CO 2 molecules and a cavity mode accelerates hot‐molecule relaxation. This acceleration stems from the fact that polaritons can be transiently excited during the nonequilibrium process, which facilitates intermolecular vibrational energy transfer. The VSC effects on these rates 1) resonantly depend on the cavity mode detuning, 2) cooperatively depend on Rabi splitting, and 3) collectively scale with the number of hot molecules. For larger cavity volumes, the average VSC effect per molecule can remain meaningful for up to N ≈10 4 molecules forming VSC. Moreover, the transiently excited lower polariton prefers to relax by transferring its energy to the tail of the molecular energy distribution rather than distributing it equally to all thermal molecules. As far as the parameter dependence is concerned, the vibrational relaxation data presented here appear analogous to VSC catalysis in Fabry–Pérot microcavities.
Li, Tao E.↗
Collective Vibrational Strong Coupling Effects on Molecular Vibrational Relaxation and Energy Transfer: Numerical Insights via Cavity Molecular Dynamics Simulations**
Abstract For a small fraction of hot CO 2 molecules immersed in a liquid‐phase CO 2 thermal bath, classical cavity molecular dynamics simulations show that forming collective vibrational strong coupling (VSC) between the C=O asymmetric stretch of CO 2 molecules and a cavity mode accelerates hot‐molecule relaxation. This acceleration stems from the fact that polaritons can be transiently excited during the nonequilibrium process, which facilitates intermolecular vibrational energy transfer. The VSC effects on these rates 1) resonantly depend on the cavity mode detuning, 2) cooperatively depend on Rabi splitting, and 3) collectively scale with the number of hot molecules. For larger cavity volumes, the average VSC effect per molecule can remain meaningful for up to N ≈10 4 molecules forming VSC. Moreover, the transiently excited lower polariton prefers to relax by transferring its energy to the tail of the molecular energy distribution rather than distributing it equally to all thermal molecules. As far as the parameter dependence is concerned, the vibrational relaxation data presented here appear analogous to VSC catalysis in Fabry–Pérot microcavities.
Li, Tao E.↗
Extracting the Frequency-Dependent Dynamic Stokes Shift from Two-Dimensional Electronic Spectra with Prominent Vibrational Coherences
The dynamic Stokes shift is a common means for characterizing ultrafast solvation dynamics of electronically excited states. Here we extract the excitation frequency-dependent dynamic Stokes shift from two-dimensional electronic spectra (2DES) of cresyl violet, a molecule with a well-defined vibronic progression. The extracted dynamic Stokes shift function, S(t), exhibits oscillatory behavior, and the oscillatory components are assigned to intramolecular vibrational modes through DFT and TD-DFT calculations. Here, the well-characterized oscillations are incorporated into the fitting procedure of S(t). The excitation frequency dependence of the ultrafast response is examined through the analysis of S(t) obtained from slices taken at different excitation frequencies of the 2DES spectra. The extracted ultrafast timescales range from 36 to 98 fs, and we interpret the frequency dependence of the timescales in the context of other dynamic processes that also lead to lineshape changes in the 2DES spectrum, such as vibrational energy relaxation and spectral diffusion. Through comparison of the extracted timescales, we find that the fastest timescales are extracted over a range of excitation frequencies, where contributions from vibrational relaxation and spectral diffusion can be minimized.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Scaling of Transition State Vibrational Frequencies and Application of d -Band Theory to the Brønsted–Evans–Polanyi Relationship on Surfaces
Semiempirical energy relations provide a means of estimating thermodynamic properties. Specifically, linear scaling relationships (LSRs) and Brønsted–Evans–Polanyi (BEP) relationships correlate adsorption energies between adsorbates across surfaces and reaction energies with activation barriers, respectively. Although vibrational scaling relations (VSRs) exist between adsorbates at identical sites, scaling between vibrational frequencies of adsorbed local minima and transition states is lacking. Here, we present density functional theory calculations for AH X (A = C, N, O) diffusions on transition metal surfaces and reveal linear scaling between frequencies of local minima and the transition state between those minima. Using d-band theory and linear muffin tin orbital theory (LMTO), we derive the slopes of these transition state vibrational scaling relations (TSVSRs) and, in so doing, provide a rigorous theory extending the original BEP relations developed for solution chemistry to surface chemistry. Furthermore, with a single reference DFT calculation, we predict the slopes and quantify uncertainty in the predictions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Energy-efficient pathway for selectively exciting solute molecules to high vibrational states via solvent vibration-polariton pumping
Abstract Selectively exciting target molecules to high vibrational states is inefficient in the liquid phase, which restricts the use of IR pumping to catalyze ground-state chemical reactions. Here, we demonstrate that this inefficiency can sometimes be solved by confining the liquid to an optical cavity under vibrational strong coupling conditions. For a liquid solution of 13 CO 2 solute in a 12 CO 2 solvent, cavity molecular dynamics simulations show that exciting a polariton (hybrid light-matter state) of the solvent with an intense laser pulse, under suitable resonant conditions, may lead to a very strong (>3 quanta) and ultrafast (<1 ps) excitation of the solute, even though the solvent ends up being barely excited. By contrast, outside a cavity the same input pulse fluence can excite the solute by only half a vibrational quantum and the selectivity of excitation is low. Our finding is robust under different cavity volumes, which may lead to observable cavity enhancement on IR photochemical reactions in Fabry–Pérot cavities.
74 ATOMIC AND MOLECULAR PHYSICS↗
Design for Vibration Monitoring: A Methodology for Reliable and Cost-Effective Vibration Monitoring
The purpose of health monitoring systems is to detect failures or defects for increased safety and performance and to provide on-condition maintenance with reduced costs. The problems associated with health monitoring systems include high rates of false alarms and missed failures, which make monitoring an unreliable and costly task. The reason for this is that unaccounted variations invalidate signal modeling assumptions. Our approach was to focus on vibration monitoring of rotating components. We analyzed baseline signals to determine statistical variations, identify and model factors that influence vibrations (pre-production vs. post-production variations), determine hit and false alarm rates with baseline flight data, model and predict effects of defects and variations on vibrations, and develop algorithms and metrics for failure and anomaly detection in the presence of variations.
Tumer, Irem Y.↗
Adaptive Vibration Reduction System Shown to Effectively Eliminate Vibrations for the Stirling Radioisotope Power System
Stirling Technology Company (STC), as part of a Small Business Innovation Research contract Phase II with the NASA Glenn Research Center at Lewis Field, is developing an Adaptive Vibration Reduction System (AVRS) that will effectively eliminate vibrations for the Stirling radioisotope power system. The AVRS will reduce vibration levels for two synchronized, opposed Stirling converters by a factor of 10 or more under normal operating conditions. Even more importantly, the AVRS will be adaptive and will be able to adjust to any changing converter conditions over the course of a mission. The Stirling converter is being developed by NASA and the Department of Energy (DOE) as a high-efficiency option for a radioisotope power system to provide onboard electric power for NASA deep space missions. The high Stirling efficiency of over 25 percent for this application will reduce the required amount of isotope by more than a factor of 3 in comparison to the current radioisotope thermoelectric generators (RTG s). Stirling is the most developed converter option of the advanced power technologies under consideration.
Thieme, Lanny G.↗
Research Problems Associated with Limiting the Applied Force in Vibration Tests and Conducting Base-Drive Modal Vibration Tests
The intent of this paper is to make a case for developing and conducting vibration tests which are both realistic and practical (a question of tailoring versus standards). Tests are essential for finding things overlooked in the analyses. The best test is often the most realistic test which can be conducted within the cost and budget constraints. Some standards are essential, but the author believes more in the individual's ingenuity to solve a specific problem than in the application of standards which reduce problems (and technology) to their lowest common denominator. Force limited vibration tests and base-drive modal tests are two examples of realistic, but practical testing approaches. Since both of these approaches are relatively new, a number of interesting research problems exist, and these are emphasized herein.
tests tailored tests cost analysis↗
Application of ground test acoustic simulations of liftoff and transonic vibration to actual Ranger flight vibration data
Ground test acoustic simulation of liftoff and transonic vibration applied to Ranger flight vibration data
RANGER PROJECT↗
Eliminating Imaginary Vibrational Frequencies in Quantum-Chemical Cluster Models of Enzymatic Active Sites
In constructing finite models of enzyme active sites for quantum-chemical calculations, atoms at the periphery of the model must be constrained to stop unphysical rearrangements during geometry relaxation. A simple fixed-atom or “coordinate-lock” approach is commonly employed but leads to undesirable artifacts in the form of small imaginary frequencies. These preclude evaluation of finite-temperature free-energy corrections, limiting thermochemical calculations to enthalpies only. Full-dimensional vibrational frequency calculations are possible by replacing the fixed-atom constraints with harmonic confining potentials. Here, we compare that approach to an alternative strategy in which fixed-atom contributions to the Hessian are simply omitted. While the latter strategy does eliminate imaginary frequencies, it tends to underestimate both the zero-point energy and the vibrational entropy while introducing artificial rigidity. Harmonic confining potentials eliminate imaginary frequencies and provide a flexible means to construct active-site models that can be used in unconstrained geometry relaxations, affording better convergence of reaction energies and barrier heights with respect to the model size, as compared to models with fixed-atom constraints.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Review of Landscaping Equipment Vibration Risk Exposure, LLNL Site 200 (Various Locations), Whole Body Vibration Seated and Standing Mowers
WBV (Whole-Body Vibration) for operators of seated and standing lawn mowers was conducted during landscape activities from April 2019 through August 2019 at various locations around LLNL Site 200. Mowing is generally performed by each landscaper for 2-3 days every other week with a maximum duration of 3-5 hours each day. On mowing days, other tasks are performed for the remainder of the day that do not expose the worker to WBV such as irrigation, blowing, or sweeping. The mowing terrain at LLNL is variable with typical reported conditions such as gopher holes, exposed tree roots, quick turns, normal and high growth, weeds, and mushy/wet ground that can result in jolts to the mower operator. The Larson Davis HVM200 seat pad with tri-axial accelerometer was used for monitoring workers. For the seated mowers, the HVM200 seat pad with tri-axial accelerometer was placed on the seat between the user and seat pan of the mower. For standing mowers, the seat pad with tri-axial accelerometer was wrapped with Dycem (for seat pad protection) and placed directly on top of the mower deck and underneath the end-user’s right foot. Monitoring for WBV was conducted while operators used different types, makes, and models of mowers. A total of sixteen samples were collected from the operators of seated mower and 6 samples were collected from operators of standing mower. This initial data sampling was part of a discovery phase to identify if WBV exposure met the 2016 ACGIH TLVs (Threshold Limit Values). This initial data identified that workers operating the mowers do not exceed either the TLV or Action Level (AL) for Weighted Acceleration Levels (A(8)) but typically exceed the Vibration Dose Value (VDV) lower boundary for the standing mowers.
59 BASIC BIOLOGICAL SCIENCES↗
Random-vibration response data for orbiting geophysical observatory - Flight, acoustic, and vibration test
Random vibration response data for orbiting geophysical observatory - comparative analysis of flight, acoustic, and vibration tests
Elsen, W. G.↗
Reduction of wind-tunnel-model vibration by means of a tuned damped vibration absorber installed in the model
Wind tunnel model vibration reduced by use of tuned vibration damping absorber on aircraft model
Capone, F. J.↗
Shock-tube measurements of the vibration- vibration energy exchange probability for the CO-N2 system
Measuring vibration-vibration energy exchange probability in nitrogen-carbon dioxide-argon mixtures in shock tubes
Appleton, J. P.↗
Shock-tube measurements of the vibration- vibration energy exchange probability for the CO-N2 system
Shock tube measurements of vibration-vibration energy exchange probability in nitrogen-carbon monoxide-argon mixtures
Appleton, J. P.↗
Vibration behavior of fuel-element vibration suppressors for the advanced power reactor
Preliminary shock and vibration tests were performed on vibration suppressors for the advanced power reactor for space application. These suppressors position the fuel pellets in a pin type fuel element. The test determined the effect of varying axial clearance on the behavior of the suppressors when subjected to shock and vibratory loading. The full-size suppressor was tested in a mockup model of fuel and clad which required scaling of test conditions. The test data were correlated with theoretical predictions for suppressor failure. Good agreement was obtained. The maximum difference with damping neglected was about 30 percent. Neglecting damping would result in a conservative design.
Adams, D. W.↗
Measurement of the vibration of structures with a three-component vibration sensor
The effects of transverse waves and longitudinal displacements on transverse displacements in a plate are studied using a three component vibration sensor. Limitations of using the sensor in such measurements are: (1) sensor connection to the plate leads to changes in transverse displacement points on the plate surface, (2) the sensor has a finite magnitude of selectivity with respect to vibrations in the direction of the different channel axes, (3) longitudinal displacements of plate surface create restrictions on relative sensitivity of sensor to longitudinal-transverse waves, and (4) tranverse displacement of plate surface during longitudinal wave propagation also creates a restriction on sensor sensitivity to transverse waves.
Yeskov, V. V.↗