Vibrational Energy Research Articles

Full‐Spectrum Light‐Harvesting Solar Thermal Electrocatalyst Boosts Oxygen Evolution

AbstractEnabling high‐efficiency solar thermal conversion (STC) at catalytic active site is critical but challenging for harnessing solar energy to boost catalytic reactions. Herein, we report the direct integration of full‐spectrum STC and high electrocatalytic oxygen evolution activity by fabricating a hierarchical nanocage architecture composed of graphene‐encapsulated CoNi nanoparticle. This catalyst exhibits a near‐complete 98 % absorptivity of solar spectrum and a high STC efficiency of 97 %, which is superior than previous solar thermal catalytic materials. It delivers a remarkable potential decrease of over 240 mV at various current densities for electrocatalytic oxygen evolution under solar illumination, which is practically unachievable via traditionally heating the system. The high‐efficiency STC is enabled by a synergy between the regulated electronic structure of graphene via CoNi‐carbon interaction and the multiple absorption of lights by the light‐trapping nanocage. Theoretical calculations suggest that high temperature‐induced vibrational free energy gain promotes the potential‐limiting *O to *OOH step, which decreases the overpotential for oxygen evolution.

Experimental Polarizability Transition Moments of CO2 for Excited Vibrational States

The Raman spectrum of CO2 from room temperature to 1800 K has been measured in a series of experiments. The differential Raman scattering cross-sections for the fundamental bands at 1285.41 cm−1 and 1388.18 cm−1 have been obtained from reference bands of H2 and N2 as intensity standards. The Raman cross-sections of CO2 hot bands, involving vibrational energy levels up to 5000 cm−1, were derived from those of the fundamental bands. The Raman cross-sections obtained this way were reduced to transition moments of the mean molecular polarizability, which make it possible to simulate the Raman spectrum of CO2 up to 2000 K. This paves the way for local or remote diagnostics of CO2 in hot environments using Raman based techniques.

Impact of Cavity Length Non-uniformity on Reaction Rate Extraction in Strong Coupling Experiments.

Reports of altered chemical phenomena under vibrational strong coupling, including reaction rates, product distributions, intermolecular forces, and cavity-mediated vibrational energy transfer, have been met with a great deal of skepticism due to several irreproducible results and the lack of an accepted theoretical framework. In this work, we add some insight by identifying a UV-vis measurement artifact that distorts observed absorption peak positions, amplitudes, and consequently, chemical reaction rates extracted in optical microcavities. We predict and characterize the behavior of this artifact using the Transfer Matrix (TM) method and confirm its presence experimentally. We then present a correction technique whereby an effective molar absorption coefficient is assigned to an absorbing species within the cavity. These revelations have important implications for many existing examples of cavity-modified chemistry and establishing best practices for carrying out robust future investigations.

Parametric Optimization For Power Generation Of Flow Induced Vibration Energy Harvester

Flow-induced vibration occurs when the motion of fluids through a structure induces oscillations or vibrations in the structure. An effective flow-induced vibration energy harvester has substantial challenges due to the river's irregular velocity flows. It is not practicable to use one parameter for all velocities. This work presents the testing of a flow-induced vibrational energy harvester in laminar flow using two circular cylinders positioned in tandem within an open-channel flow. A CFD simulation using COMSOL Multiphysics was performed for the proposed parameter. A comprehensive simulation run at multiple Reynolds numbers with varying gap lengths between the bluff bodies is studied to determine the maximum power generated. Simulation results show that the optimal gap lengths for Re 60, 80, 100, 120, 140, and 160 are 8.5, 6.0, 3.0, 3.0, 3.5, and 4.5, respectively. These gap lengths result in power outputs of 0.0315 W, 2.616 W, 1.899 W, 0.6552 W, 0.5018 W, and 0.3782 W. By demonstrating the relationship between Reynolds number and gap length, this study provides important information for maximising the energy harvesting from flow-induced vibration (FIV).

Insights into Ultrafast Relaxation Dynamics of Electronically Excited Furfural and 5-Methylfurfural.

The ultrafast relaxation dynamics of furfural and 5-methylfurfural following excitation in the ultraviolet range is investigated using the femtosecond time-resolved photoelectron spectroscopy method. Specifically, the pump wavelength-dependent decay dynamics of electronically excited furfural and 5-methylfurfural is discussed on the basis of a detailed analysis of our measured time-resolved photoelectron spectroscopy spectra. Irradiation at all pump wavelengths prepares both furfural and 5-methylfurfural molecules with different vibrational levels in the first optically bright S2 (1ππ*) state, the lifetime of which is measured to be at least hundreds of femtoseconds. Besides the prominent deactivation channels of ring-opening and ring-puckering pathways for the S2(1ππ*) state, we propose that there is a minor decay channel of internal conversion from the initially prepared S2(1ππ*) state to the S1(1nπ*) state. The wavepacket decays out of the Franck-Condon region on the S2(1ππ*) state potential energy surface and bifurcates into different parts somewhere. A small fraction of the wavepacket funnels down to the S1(1nπ*) state via internal conversion. The subsequently populated S1(1nπ*) state contains large vibrational excess energy and decays over a lifetime of 2.5-2.8 ps. One of the deactivation channels of the S1(1nπ*) state is intersystem crossing to the 3ππ* triplet state. In addition, methyl substitution effects on the excited-state dynamics of furfural are also discussed. This experimental study provides new insights into the excitation energy-dependent decay dynamics of photoexcited furfural and 5-methylfurfural.

Effects of pulse rise time and pulse width on discharge mode transition of SDBD plasma under repetitive pulses

Abstract Affected by environmental states and power supply parameters, the discharge mode of surface dielectric barrier discharge plasma may gradually transfer from O3 mode to NOx mode, resulting in various gas-phase species for different applications. Despite the intensive study of attempts to control this discharge mode transition by changing discharge conditions and power excitations in recent years, the effects of the pulse rise time and the pulse width on the discharge mode transition have not been discussed. In the present study, a surface dielectric barrier discharge was excited by repetitive pulses with different pulse rise times or pulse widths, and the time-varying concentrations of key long-lived species (O3 and NO2) were quantified. The results demonstrated that it was possible to modulate the discharge mode by adjusting pulse rise time/pulse width. The quenching of O3 was observed to occur at a faster rate and the mode transition was noted to occur at an earlier point in time as the pulse rise time decreased from 225 ns to 125 ns and the pulse width increased from 0.5 μs to 4 μs. The employment of a zero-dimensional model for the analysis of plasma chemical kinetics revealed that the reduction in pulse rise time and the prolongation of pulse width resulted in an increase in the mean vibrational energy of N2(v) and a more rapid electrode temperature rise caused by plasma heating. The former enhanced the generation of NO, while the latter accelerated the thermal decomposition of O3, thereby promoting the speed of mode transition.

Computational Analysis of Stiffness Reduction Effects on the Dynamic Behaviour of Floating Offshore Wind Turbine Blades

This paper describes the study of a floating offshore wind turbine (FOWT) blade in terms of its dynamic response due to structural damage and its repercussions on structural health monitoring (SHM) systems. Using a finite element model, natural frequencies and mode shapes were derived for both an undamaged and a damaged blade configuration. A 35% reduction in stiffness at node 1 was applied in order to simulate significant damage. Concretely, the results are that the intact blade has a fundamental frequency of 0.16 Hz, and this does not change when damaged, while higher modes exhibit frequency changes: mode 2 drops from 2.05 Hz to 2.00 Hz and mode 3 from 6.15 Hz to 6.01 Hz. The shifts show a critical loss in the capability of handling vibrational energy due to the damage; higher modes (4, 5, and 6) show larger frequency deviations going down to as low as 18.06 Hz in mode 6. The mode shape change is considerable for the edge-wise and flap-wise deflection of the 2D contour plots, indicating possible coupling effects between modes. These results indicate that lower modes are sensitive to stiffness reductions, and the continuous monitoring of the lower harmonic modes early is required to detect damages. These studies have helped to improve blade design, maintenance, and operational safety for FOWT systems.

Reconfigurable topological gradient metamaterials and potential applications

Elastic topological metamaterials are innovative fields of the fusion of physics and mechanics. Through novel microstructural designs, elastic topological metamaterials provide a pioneering approach to precisely manipulate elastic waves, maintaining robustness and efficiency in wave propagation even within complex environments. Recent advancements in reconfigurability and gradient features have significantly enriched the mechanical phenomena of wave manipulation, broadening the application potential of elastic topological metamaterials. In this study, we design the local resonant phononic crystal, employing a spiral support structure to ensure low-frequency characteristics and adjustable mass for flexible configuration. By utilizing the designed lattices with distinct topological phases, the topological valley edge states are constructed. The frequency and group velocity variation of the topological edge states under different stiffness and mass parameters are analyzed. Furthermore, we further constructed the mass and stiffness gradient metamaterial to analyze the transmission law of elastic waves in topological metamaterials. Additionally, the fluctuation features of the wave transmittance under disordered and impurity defects were discussed, confirming the robustness of waveguides within low-frequency topological metamaterials. Finally, we explored the potential applications of the designed metamaterials in energy localization and low-frequency reconfigurable waveguides. Numerical analysis showed that the topological gradient metamaterials can enhance the vibration energy at a specific interface, and low-frequency bend waveguide paths can be adjusted flexibly by configurable mass. In summary, this paper focuses on the low-frequency and gradient features of elastic topological metamaterials, aiming to unlock their application potential in vibrational energy harvesting, vibration suppression, and information transmission, which accelerate the practical implementation of topological metamaterials.

The effect of dilution on the energy dissipation in water interstellar ice analogue. Probed by infrared irradiation

Interstellar ices and their energetic processing play an important role in advancing the chemical complexity in space. Interstellar ices covering dust grains are intrinsically mixed, and it is assumed that physicochemical changes induced by energetic processing -- triggered by photons, electrons, and ions -- strongly depend on the content of the ice. Yet, the modelling of these complex mixed systems in experiments and theory is complicated. In this paper, we investigate the effect of infrared irradiation on a series of different molecules mixed with porous amorphous solid water (pASW) to study the release of vibrational energy in the hydrogen-bonding network of water as a function of mixing ratio and ice content. Particularly, we select mixtures of 20:1 H2O :X and 5:1 H2O :X with X= CO2 NH3 or CH4 Infrared radiation was supplied by the intense and tunable free electron laser (FEL) 2 at the HFML-FELIX facility. We monitored the structural changes in the interstellar ice analogue after resonant infrared excitation using Fourier-transform reflection absorption infrared (FT-RAIR) spectroscopy. We observed that on-resonance irradiation at the OH-stretching vibration of pASW results in quantitatively identical changes compared to pure pASW for all investigated mixtures. The structural changes we observed closely resemble the previously reported local reordering. The 5:1 mixtures show weaker changes compared to pure pASW, with a decrease in strength from NH3 to CO2 Since the hydrogen-bonding network of pASW restructures similarly upon FEL irradiation, regardless of the mixing component, treating ice layers in models that simulate energy dissipation in the hydrogen-bonding network as pure H2O ice layers can be a justified approximation. Hence, complex systems might not always be necessary to describe the infrared energetic processing of ices.

A nonlinear and asymmetric monostable compliant ortho-planar spring piezoelectric vibrational energy harvester using a H-I structure

This paper proposes a compliant ortho-planar spring piezoelectric vibrational energy harvester (COPS-PVEH) using a H-I structure that exploits a nonlinearity and an asymmetric mono-stability to enhance the bandwidth of the device. The main structure is based on a double clamped beam (I-structure) coupled with four cantilever beams (H-structure) and an ortho-planar spring in the centre of the I-structure. Finite element analysis (FEA), analytical modelling, and experimentation were performed to analyse the dynamical and electrical behaviour of the harvester. The device was fabricated using polylactide (PLA). Six bimorph PZT-5H piezoelectric materials, electrically connected in parallel, were used as piezoelectric generators. The device was tested using an optimum load resistor of 90 kΩ under sinusoidal and sine sweep excitation in the gravity (vertical) direction. The pre-load (due to gravitation) causes a softening nonlinearity and an asymmetric mono-stability in the potential energy function. The results show that multiple peaks are observed in the output voltage of the harvester in the FEA, analytical modelling, and experimentation under harmonic excitation in the sub 15 Hz frequency range. Furthermore, analytical modelling and experimentation exhibit softening nonlinearity and chaotic behaviour, reaching a maximum amplitude power of 1.01 mW (at 8.3 Hz) and 1.07 mW (at 9.5 Hz) respectively under sine sweep excitation (amplitude of 0.6 g (g = 9.81 m/s2)). Experimentally, the harvester also generates an average power greater than 46 µW with a 6.8 Hz bandwidth under the same excitation. The softening nonlinearity and asymmetric mono-stability enhance the bandwidth of the harvester in the low frequency region where most broadband ambient vibrations are available in practical environments.

Identification of Phospholipids Relevant to Cancer Tissue Using Differential Ion Mobility Spectrometry

Phospholipids are the main building components of cell membranes and are also used for cell signaling and as energy storages. Cancer cells alter their lipid metabolism, which ultimately leads to an increase in phospholipids in cancer tissue. Surgical energy instruments use electrical or vibrational energy to heat tissues, which causes intra- and extracellular water to expand rapidly and degrade cell structures, bursting the cells, which causes the formation of a tissue aerosol or smoke depending on the amount of energy used. This gas phase analyte can then be analyzed via gas analysis methods. Differential mobility spectrometry (DMS) is a method that can be used to differentiate malignant tissue from benign tissues in real time via the analysis of surgical smoke produced by energy instruments. Previously, the DMS identification of cancer tissue was based on a ‘black box method’ by differentiating the 2D dispersion plots of samples. This study sets out to find datapoints from the DMS dispersion plots that represent relevant target molecules. We studied the ability of DMS to differentiate three subclasses of phospholipids (phosphatidylcholine, phosphatidylinositol, and phosphatidylethanolamine) from a control sample using a bovine skeletal muscle matrix with a 5 mg addition of each phospholipid subclass to the sample matrix. We trained binary classifiers using linear discriminant analysis (LDA) and support vector machines (SVM) for sample classification. We were able to identify phosphatidylcholine, -inositol, and -ethanolamine with SVM binary classification accuracies of 91%, 73%, and 66% and with LDA binary classification accuracies of 82%, 74%, and 72%, respectively. Phosphatidylcholine was detected with a reliable classification accuracy, but ion separation setups should be adjusted in future studies to reliably detect other relevant phospholipids such as phosphatidylinositol and phosphatidylethanolamine and improve DMS as a microanalysis method and identify other phospholipids relevant to cancer tissue.

Observation of reversible conformational interconversion accompanied by 3p internal conversions in Rydberg-excited N,N-dimethylethylamine

Conformational dynamics has been well observed in the 3s Rydberg state of amines, whereas its observation in higher-energy, non-equilibrium 3p Rydberg states is very rare, especially for a reversible conformational transition that could compete with other non-adiabatic transitions. Herein, we report the observation of a reversible conformational interconversion phenomenon in the 3p Rydberg excited-state dynamics of N,N-dimethylethylamine (DMEA). Upon electronic excitation, a forward and backward interconversion between the initially prepared 3p_l and 3p_h conformers accompanied by 3p internal conversions occurs, resulting in a 3p_l/3p_h equilibrium ratio of 61 %/39 % within ∼1.5 ps. The ensuing parallel internal conversions from the 3p_l to 3s_l and 3p_h to 3s_h deposit about 1.80 eV of vibrational energy into the 3s state, enabling a fast conformational interconversion between the 3s_h and 3s_l conformers to proceed within ∼2.0 ps. The final 3s_l/3s_h equilibrium ratio was determined to be 76 %/24 %. This work presents a real-time observation of the entire conformational interconversion process initiating from the higher-energy 3p states and finally reaching an equilibrium on the lower-energy 3s state.

Thermal properties of mullite‐type SnAlBO4 and SnGaBO4

AbstractWe report on temperature‐dependent structural and spectroscopic properties of two new members of the mullite‐type ceramics SnAlBO4 and SnGaBO4. In‐situ X‐ray powder diffraction (XRPD) demonstrates positive thermal expansion behavior for all orthorhombic lattice parameters between 13 and 840 K. The lattice thermal expansion is modeled by Grüneisen first‐order approximation, where the vibrational energy is calculated by the Debye–Einstein–anharmonicity (DEA) approach. Although the thermal changes of the metric parameters do not show any discontinuity, the double‐Debye model and low‐temperature thermal analysis leave hints for subtle displacive changes. Splitting of the tin‐doublets of the 119Sn Mössbauer spectra at low temperature is assumed to be associated with structural modulation although the temperature‐dependent Raman spectra could not support these findings. The modulation could either be dynamic which requires much longer thermal equilibration than the speed of the data collection for XRPD and Raman spectroscopy. Selective Raman mode frequencies are analyzed using a modified Klemens model, which helps to understand the thermal anharmonic behaviors of the SnO4, MO6, and BO3 polyhedra as a function of temperature.

Upgrading Sustainable Pipeline Monitoring with Piezoelectric Energy Harvesting

This study presents the design and implementation of a piezoelectric power harvesting device to capture vibrational energy from pipelines to self-powered IoT devices. The device utilizes key components along with the PPA-1001 piezoelectric sensor, the STM32F103C8T6 microcontroller, and LTC-3588 energy harvesting power supply. Experimental results verified the system’s performance in harvesting power within a specific frequency range of 10 Hz to 50 Hz, with the foremost overall performance at 30 Hz. The device generated the highest voltage of 3.3 V, delivering a power output of 2.18 mW, which is sufficient to power low-power electronic devices. The device maintained solid performance across a temperature range of 40 °C to 50 °C, underscoring its robustness in various environmental situations. The findings highlight the capacity of this form of generation to offer a sustainable power source for remote pipeline tracking, contributing to stronger protection and operational efficiency.

Robust Targeted Energy Transfer with Asymmetric Nonlinear Energy Sinks Under Random Excitations

This study introduces an Asymmetric Nonlinear Energy Sink (ANES) to enhance robust Targeted Energy Transfer (TET) in vibration control. Traditional cubic Nonlinear Energy Sinks (NES) often struggle with varying excitation levels in random vibrations. The ANES integrates a cubic NES, extra inertia, and asymmetric stiffness components like a tension-only rope, two linear springs, and a viscous damper. The rope adds asymmetric stiffness by only applying tension force. This setup effectively absorbs vibrational energy across different levels of excitation, facilitating energy transfer from low-damped to high-damped modes. Numerical simulations demonstrate the ANES’s superior performance compared to traditional NES, supported by modal energy redistribution, Nonlinear Normal Modes (NNM) analysis, and Frequency-Energy Plots (FEP). These findings suggest that this type of ANES is a promising advancement for practical NES applications in vibration control.

Hierarchical Equations of Motion for Quantum Chemical Dynamics: Recent Methodology Developments and Applications.

ConspectusQuantum effects are critical to understanding many chemical dynamical processes in condensed phases, where interactions between molecules and their environment are usually strong and non-Markovian. In this Account, we review recent progress from our group in development and application of the hierarchical equations of motion (HEOM) method, highlighting its ability to address some challenging problems in quantum chemical dynamics.In the HEOM method, the bath degrees of freedom are represented using effective modes from exponential decomposition of the bath correlation function. Complex spectral densities and low temperature simulations often require a larger number of modes, making the simulations very expensive. Recent advances, such as the barycentric spectral decomposition (BSD) technique, can significantly reduce the number of effective modes, allowing to handle complex spectral densities and enabling simulations at very low temperatures, including near-zero temperature dynamics.Another key improvement in the computational efficiency is the use of tensor network methods like matrix product states and hierarchical tensor networks. These techniques allow for efficient HEOM propagation with thousands of effective modes, crucial for simulating large molecular systems interacting with multiple baths. This combination enables simulations of excitation energy transfer (EET) in systems like the Fenna-Matthews-Olson (FMO) complex and even larger systems with experimentally determined spectral densities.The versatility of the HEOM method is demonstrated through applications to a wide range of chemical dynamics problems. Simulations of EET and related ultrafast spectroscopy are first briefly covered. Applications of the HEOM to quantum tunneling effects in proton transfer reactions are then presented. Early works have studied the non-Kramers dependence of the rate constant as a function of bath friction due to deep tunneling and revealed vibrationally nonadiabatic dynamics within the so-called nontraditional view of proton transfer reactions. A recent work on the large kinetic isotope effects in soybean lipoxygenase also indicated that many quantum correction approximations to classical transition-state theory may fall short in describing deep tunneling effects.Charge transport and separation dynamics in organic semiconductors are another area where the HEOM method has been instrumental. We first demonstrate that the HEOM provides a unified description of both band-like and thermally assisted charge carrier transport in organic materials. The effect of non-nearest neighbor transitions is then investigated by combining generalized master equations with exact memory kernels. The HEOM method also enables simulation of charge separation in organic photovoltaics (OPVs) and reveals how factors such as external electric fields, entropy, and charge delocalization influence the charge separation barrier and dynamics.Moreover, HEOM has been applied to investigate hydrogen atom scattering on the Au(111) surface and vibrational energy relaxation at molecule-metal interfaces. These studies provide deeper insights into how electron-hole pair excitations and temporary charge transfer states influence the nuclear motion, offering a new framework for simulating nonadiabatic dynamics on metal surfaces.In summary, the HEOM method has developed into a robust tool for simulating quantum effects in condensed phases. Future developments in algorithm efficiency and computational power will likely expand its applicability to even more complex systems.

Equilibrium densities of intrinsic defects in transition metal diselenides of molybdenum and tungsten.

Point defects are thermodynamically stabilized in all crystalline materials, with increased densities negatively impacting the properties and performance of transition metal dichalcogenides (TMDs). While recent point defect reduction methods have led to considerable improvements in the optoelectronic properties of TMDs, there is a clear need for theoretical work to establish the lower limit of defect densities, as represented by thermal equilibrium. To that end, an abinitio and thermodynamic analysis of the equilibrium densities of intrinsic point defects in MoSe2 and WSe2 is presented. The intrinsic defect formation energies at the limits of the selenium and metal-rich regimes are determined by density functional theory (DFT) and then augmented with elemental chemical potential functions to determine temperature- and pressure-dependent formation energies. Equilibrium defect densities are determined for MSe, SeM, vM, and vSe, where M and v, respectively, represent the metal and the vacancy, as a function of synthesis temperature and pressure. The effects of vibrational free energy contributions and treatment of the DFT exchange-correlation potential are found to be non-negligible. Calculated equilibrium densities are several orders of magnitude below reported defect densities in TMDs made by chemical vapor deposition, chemical vapor transport, and flux methods, thereby establishing that current synthesis methods are either kinetically limited or impurity dominated.

Multi-functional periodically heterogeneous structures for energy harvesting and vibration attenuation-effects of piezoelectricity and shunting circuits

Abstract We explore a kind of metamaterial plate structures intended for simultaneous energy harvesting and vibration control. These structures are designed using a periodically perforated piezoelectric plate (the matrix) with elastic inclusions situated in the holes and serving for the resonators. The design options comprise two- and three-phase configurations related to the mechanical connection between the matrix and inclusions. By introducing a singularity—the focal spot created as a defect in the perfectly periodic structure and using the theory of super-cell, an enhanced piezoelectric energy harvester is obtained. It is observed that such a meta-structure serves as a dual-purpose system: efficiently capturing vibrational energy at a focal spot while maintaining the overall vibration attenuation throughout the structure. The band gap analysis based on the Bloch’s wave decomposition theory shows that by concentrating energy and halting vibration propagation, approximately 10 times energy harvesting enhancement and a remarkable 100 dB reduction in vibrations are achieved simultaneously. Besides the passive response of these meta-structures, we consider its extension by an external electric circuit (EC). Such modified configurations enable to exploit ‘actively’ the piezoelectric plate property to transmit the mechanical response between two, or more distant locations. Due to nonlocal interactions introduced by means the controllable EC, we consider optimization of the EC impedance to reduce the vibrations at a selected location of the whole structure without any external energy supply. The computational study discovers perspectives and benefits of designing such active self-powered meta-structures.

Intramolecular Vibrational Energy Redistribution in the Reaction H3+ + CO → H2 + HCO.

An ab initio direct molecular dynamics (MD) calculation at the RS2/aug-cc-pVQZ level, followed by vibration mapping, has been applied to the H3+ + CO → H2 + HCO+ reaction to elucidate the intramolecular vibrational energy redistribution (IVR) processes during the reaction. Direct MD calculations were carried out for 20 K (a typical temperature for interstellar dark clouds) and 330 K (a typical translational temperature for ions in a glow discharge). Under the Cs symmetry constraint, the approach of H3+ turned out to be the H-C stretching mode of the [H···CO]+ part, which invoked the C-O stretching and then the H-C-O bending modes. Under no symmetry constraint, a strong bending mode was first invoked, and the intensities of the subsequent H-C and C-O stretching modes were kept relatively small. The detailed analyses of the IVR during the reaction, in terms of vibration mixing, gave a clue to understanding experimentally observed anomalies in the bending modes, such as population inversion at some bending states. In the MD simulation at 20 K, less than two-thirds of the reaction energy was converted to the vibrational energy of the resultant HCO+ part and one-third to the translational and rotational energies of the leaving H2 molecule. These direct MD simulations, when combined with the experimental spectroscopy data, shed light on a clear understanding of the reaction mechanism, including the IVR during the reaction.

Prediction and validation of flanking sound transmission in cross-laminated timber junctions with resilient interlayers

Propelled by its small carbon footprint, low weight and high stiffness, cross-laminated timber (CLT) has experienced a significant commercial growth in the last decade. However, these latter two features potentially contribute to poor acoustic performance. A critical factor is flanking sound, in which vibrational energy is transmitted between two elements connected through a common junction, driving the need to include vibration isolation solutions such as resilient interlayers in the junction design. In this work, the vibration reduction index across CLT junctions is predicted with an analytical wave approach for semi-infinite thin plates. Each CLT panel is modelled as an orthotropic or isotropic equivalent single layer (ESL). Multiple options to determine the ESL properties are compared, including the law of mixtures and the modified gamma method. The interlayer is considered to be a thick, flexible waveguide, whose out-of-plane motion is governed by shear. The prediction model is validated experimentally with on-site measurements for a vertical T-junction with a polyurethane foam interlayer. The predictions are moderately accurate in the entire frequency range, with deviations below 10 dB across all 1/3 octave bands. Depending on the layer configuration, the orthotropy of the ESL can significantly influence the predictions.