Dynamic Behavior Research Articles

Measurement dynamics and data treatment in fire testing

Fire testing is and will remain of paramount importance in helping industry, regulators and all other fire safety stakeholders to achieve a safer world. For this to happen, test data must be stable and reliable, regardless of the test facility that produced the data, its various operators, the measurement equipment used, and so on. The instruments and sensors used to measure heat release, smoke production and mass loss rate are susceptible to mechanical and/or electrical disturbances and all have their own dynamic behaviour. This leads to a variation in the test results. A scatter that is only due to the measurement.This paper examines the time and frequency domain behaviour of various measurement components and hardware & software filters in use today. It proposes an instrument-independent method of eliminating noise and other interference, describes a method of adjusting the response time of the various input signals to a common value applicable to all test institutes, and proposes a method of accurately synchronising these signals in time.The result is unambiguous qualitative measurement data that can be confidently compared with data from other sample sets or between different laboratories and researchers. It improves the stability and reproducibility of test results leading to a more stable classification of materials.

Recrystallization behavior and strengthening mechanism of friction stir welded T-joint of Ti80 titanium alloy

In this study, Ti80 titanium alloy T-joints were produced by friction stir welding (FSW), and the joint temperature and residual stress distribution of the joints were analyzed by numerical simulation based on the ABAQUS platform, and the correlation between microstructure and performance of FSWed T-joint was investigated. The results show that the SZ is lamellar α grains due to the fact that the peak temperature of all joints exceeds β phase transus. The deformation and dynamic recrystallization behavior take place in the β phase region. During the subsequent cooling stage, the acicular α/α' phase is precipitated from refined prior β phase. The non-uniform heating and cooling results in the significant microstructure differences in the weld thickness direction. The top and middle of the SZ are composed of basketweave structure, while the bottom of the SZ shows a bimodal structure. The microhardness distribution along the skin shows a higher value in the weld area, and the weakest area is located in the HAZ due to recovery, resulting in a significant reduction in dislocation density of the weld. The tensile specimen breaks in the HAZ when it is stretched along the skin direction, while it breaks in a direction parallel to the skin when it is stretched along the stringer. The fracture mechanism of the joint changes from a hybrid mode of ductile and brittle fracture to ductile fracture as the rotation speed increases from 600 rpm to 750 rpm.

Dynamic response of clamped sandwich beams with foam-filled sinusoidal corrugated core subjected to low-velocity impact

Sandwich structure is a lightweight structure with high specific strength and specific stiffness, as well as excellent energy absorption and load-carrying capacity. Sandwich structures are widely used in aerospace, high-speed rail and marine applications. Low-velocity impact of a sandwich beam with foam-filled sinusoidal corrugated core is investigated by means of theoretical derivations and numerical calculations. A yield criterion is used to obtain an analytical solution of the dynamic behavior of champed sandwich beams with foam-filled sinusoidal corrugated cores under low-velocity impact. Numerical calculations are performed. The analytical results are in excellent accordance with the finite element results. Influences of the amplitude, half-wavelength and thickness of the sinusoidal corrugated plate, foam strength, metal-sheet strength, and the impact location on the dynamic behavior of the sandwich beams with foam-filled sinusoidal corrugated cores under low-velocity impact are discussed. The present analytical model can predict reasonably well the dynamic behavior of foam-filled sinusoidal corrugated core sandwich beams under low-velocity impact.

The Light-Fueled Self-Rotation of a Liquid Crystal Elastomer Fiber-Propelled Slider on a Circular Track.

The self-excited oscillation system, owing to its capability of harvesting environmental energy, exhibits immense potential in diverse fields, such as micromachines, biomedicine, communications, and construction, with its adaptability, efficiency, and sustainability being highly regarded. Despite the current interest in track sliders in self-vibrating systems, LCE fiber-propelled track sliders face significant limitations in two-dime nsional movement, especially self-rotation, necessitating the development of more flexible and mobile designs. In this paper, we design a spatial slider system which ensures the self-rotation of the slider propelled by a light-fueled LCE fiber on a rigid circular track. A nonlinear dynamic model is introduced to analyze the system's dynamic behaviors. The numerical simulations reveal a smooth transition from the static to self-rotating states, supported by ambient illumination. Quantitative analysis shows that increased light intensity, the contraction coefficient, and the elastic coefficient enhance the self-rotating frequency, while more damping decreases it. The track radius exhibits a non-monotonic effect. The initial tangential velocity has no impact. The reliable self-rotating performance under steady light suggests potential applications in periodic motion-demanding fields, especially in the construction industry where energy dissipation and utilization are of utmost urgency. Furthermore, this spatial slider system possesses the ability to rotate and self-vibrate, and it is capable of being adapted to other non-circular curved tracks, thereby highlighting its flexibility and multi-use capabilities.

Understanding Degradation Mechanisms in PEM Water Electrolysis Under Dynamic and Static Operating Conditions

Hydrogen production by electrolysis has great potential to enable a decarbonized economy, although further effort is needed to decrease its cost to meet ambitious targets, such as the US Department of Energy Hydrogen Earthshot goal of $1/kgH2.1 Achieving such low hydrogen production costs using polymer electrolyte membrane water electrolysis (PEMWE) will require decreasing the cost of input electricity while lowering capital costs through thrifting of iridium and other measures. An important opportunity to lower costs is the use of inexpensive intermittent electricity, either directly sourced from renewables or from grid leveling. However, previous studies have shown that dynamic cycling can accelerate degradation, especially when combined with low iridium catalyst loadings.2 It is therefore necessary to further understand the relevant degradation mechanisms, mitigation strategies, and implications for water electrolysis deployment.Here we present the results of investigations to understand the degradation mechanisms in PEMWEs under dynamic and static operating conditions. This presentation will discuss the attribution of voltage degradation observed during long-term, constant-current operation as well as comparison of the degradation observed under cycled and static test conditions, with select results illustrated in Figure 1. This includes experiments designed to understand the transition between static and dynamic degradation behavior, differences in the degradation mechanisms, and opportunities for mitigation of dynamic degradation. We will further present investigations into the impacts of porous transport layer-catalyst layer interactions on anode catalyst degradation. Finally, we will discuss the implications of these results for guiding research priorities in PEMWE and developing operational and materials-based mitigation strategies.Citations: Energy.gov https://www.energy.gov/eere/fuelcells/hydrogen-shot.S. M. Alia, S. Stariha, and R. L. Borup, J. Electrochem. Soc., 166, F1164–F1172 (2019). Figure 1: Voltage over time profiles for durability tests comparing different current densities and cycle/hold protocols. All tests use anode/cathode catalyst loadings of 0.4 mgIrcm-2/0.1 mgPtcm-2 and a Nafion N115 membrane, operating at 80°C. Figure 1

A Reduced-Order Model of the Coupled Venting-Thermal-Electrochemical Behavior to Predict First Venting Under External Short Circuit Conditions

Modeling abusive battery operation before thermal runaway (TR) can reduce the testing requirements and facilitate the development of effective and reliable early failure detection and fast discharge strategies [1] which require multiple types of sensor signals, including current, voltage, temperature, and pressure. We present a multi-physics model that can predict the rapidly evolving discharge behavior of cells undergoing an external short circuit, including hazards like first venting. First venting models account for gas generation due to SEI decomposition and electrolyte vaporization at high temperatures to calculate the build-up of internal cell pressure under constant-displacement conditions [2]. Modeling gas generation requires accurate temperature prediction, which subsequently requires accurate Joule heating calculated from current and voltage predictions. From the cascading chain of model input dependencies, the first challenge is managing error propagation through the submodels with appropriate parameterization. Previous modeling work parameterized a venting model for a cell undergoing an external short circuit (ESC) but did not include a thermal or electrical model [2]. The second challenge is modeling the diffusion-limited discharge behavior with currents approaching 50-80 C with a fast and accurate model that is feasible for detection and control applications. Diffusion-limited behavior occurs when the local Li concentration saturates, suddenly causing large concentration overpotentials that are observable in the terminal voltage and current (see Fig. 1) as well as numerical instability when solving the Butler-Volmer (BV) equation. Previous ESC modeling works either used the Doyle-Fuller-Newman (DFN) model with a limiting current density in the BV equation [3] or an equivalent circuit model (Eq-CM) [1]. However, solving the DFN is computationally intensive for a control application, while Eq-CMs cannot predict the diffusion-limited electrical behavior beyond the data they were parameterized on, requiring apriori experiments to be accurate. To balance the trade-offs, we instead look towards reduced-order modeling.In this work, we present a control-oriented, reduced-order, multi-physics model that captures the electrochemical, thermal, and venting behavior of four 4.6 Ah NMC pouch cells undergoing an external short circuit with different initial state-of-charge (SOC). The multi-physics model couples a first venting model with a lumped thermal model driven by Joule heating calculated through the overpotentials from the Single-Particle Model with electrolyte (SPMe). The combined model was parameterized through four experiments by fitting five key parameters in the submodels related to the SEI decomposition rate, cell thermal behavior, and solid electrode diffusion to capture the first venting timing, peak temperature, and diffusion-limited current-voltage drops. Additionally, two resistances were tuned to match the initial current and voltage with all other parameters were taken from the literature. Applying the same parameter set consisting of the average of the fitted values on all four cells, the combined multi-physics model correctly predicted that the fully-charged cells would vent and conservatively predicted the cell venting timing up to about 40 s before it occurred in the experiment. For high initial SOC cells, the SPMe also accurately predicted the current and voltage drops associated with diffusion limitations and SOC up until the cell vented. This is the first work that systematically parameterizes and couples a reduced-order, physics-based model to capture the electrical, thermal, and venting behavior under battery abuse conditions. Future work will explore applications for the model in early detection and response to critical safety events.REFERENCES[1] Tran, Vivian, Jason Siegel, and Anna Stefanopoulou. "Emergency Li-ion Battery Discharge using Nonlinear Model Predictive Control with Temperature and Venting Pressure Constraints." 2023 American Control Conference (ACC). IEEE, 2023.[2] Cai, Ting, et al. "Modeling li-ion battery first venting events before thermal runaway." IFAC-PapersOnLine 54.20 (2021): 528-533.[3] Rheinfeld, Alexander, et al. "Quasi-isothermal external short circuit tests applied to lithium-ion cells: Part ii. modeling and simulation." Journal of The Electrochemical Society 166.2 (2019): A151. Fig. 1: 15-min simulation of an external short circuit for cells at different initial SOC. Model results and experimental measurements are shown for four cells that were externally shorted. The measured current, voltage, temperature, and expansion force were measured at 10 Hz and plotted versus log time to highlight the dynamic current-voltage behavior in the first few minutes. The diffusion-limited current and voltage behavior are captured by the model. The two cells at 100% SOC, experienced venting and higher peak temperatures, which are well captured by the model. The cell venting timing was predicted to be 43 s and 7 s early for Cell 100A and 100B, respectively. The cells that were shorted at lower SOC did not vent. Figure 1

Adjusting the Catalytic Performance of MIL-88B(Fe/Co) through Structural Transitions

Metal-organic frameworks (MOFs) are a family of highly porous materials, which are composed of metal-based nodes and organic ligands. Thanks to the large surface areas and tunable chemical functionalities, MOFs are emerging as excellent catalysts for the sector of renewable energy. Of particular interest, the structures of certain MOFs are highly flexible, allowing for reversible structural transitions upon the stimuli from various external sources. Such stimuli-responsive behaviors of MOFs create new opportunities to design functional materials for switchable catalysis. Nevertheless, the exploration of the flexible MOF-based catalysts is still at a nascent stage. Herein, to advance the fundamental understanding of how the dynamic behaviors of flexible MOFs could affect the catalytic performance, first-principles calculations were carried out using the density functional theory, where a bimetallic MOF, MIL-88B(Fe/Co), was selected as a model structure. Results showed that the lattice contraction can result in twisted ligands as well as the rotary metal nodes, which subsequently lead to variations of the free energy diagrams for the oxygen evolution reaction, demonstrating the critical role of structural flexibility in determining the energy barriers during the elementary steps. Further analysis using the pair distribution function and electron localization function confirmed the rigid short-range order of MOFs during the structural transitions, as well as the tunable guest-host interactions upon lattice contraction/expansion, which could be responsible for the observed differences in the energy barriers during catalysis. Overall, the findings from this work offer new insights into the catalyst design for the modulated production of renewable fuels.Reference: CrystEngComm, 2023, 25, 6441 - 6448

Composition-Dependent Dynamics of Nickel-Iron-Cobalt Metal Catalysts for Oxygen Evolution Reaction

Water electrolyzers, such as proton exchange membrane water electrolyzers (PEM) and anion exchange membrane water electrolyzers (AEM) are important technologies for sustainable electrochemical energy conversion. The oxygen evolution reaction (OER) at the anode is a pivotal half-reaction in these systems. Despite substantial progress over the years, OER kinetics remain a major source of inefficiency in these devices, necessitating the development of stable catalysts. Currently, precious metal-based catalysts dominate the landscape of OER catalysts for these devices. As non-precious alternatives, nickel-iron (Ni/Fe) catalysts have emerged as particularly promising in alkaline conditions. However, they exhibit dynamic behavior during electrocatalysis—for instance, oxidizing to an active oxyhydroxide phase during the OER. This dynamic nature makes it challenging to establish clear structure-activity-stability relationships. Incorporating cobalt (Co) into the catalyst composition has been found to influence the activity and material conversion of mixed Ni-Fe-Co oxides and (oxy)hydroxides. Methods for rationally activating and stabilizing Ni-Fe-based catalysts via electrochemical and chemical (e.g. composition) routes are necessary for enhancing scalability and accessibility in hydrogen production devices.Herein, our goal is to understand and exploit activation protocols to enhance the OER performance of as-synthesized nickel-iron-cobalt metal thin films, addressing three primary objectives: synthesizing and characterizing homogeneous metal catalysts, investigating the impact of different potential ranges and scan rates on catalyst oxidation and surface conversion from the metal, and assessing how the addition of cobalt influences conversion rates and current density of the catalyst. We use cyclic voltammetry to facilitate and disentangle conversion (integrated reductive peak for Ni and/or Co2+ → 3+ transition) and OER performance (current density (mA cm-2) at η = 350 mV). For all compositions tested of (Ni80Fe20)100-xCox, x = 0 - 5 % we observe that the most effective conversion requires both redox and oxygen evolution. To further investigate the relationship between conversion and performance catalysts were tested in varying electrolytes such as 1M KOH, 0.1M KOH, and an ionomer overlayer to understand how these impacted conversion.Subsequently, post-analysis techniques such as X-ray photoelectron spectroscopy (XPS) and inductively coupled plasma mass spectrometry optical emission spectroscopy (ICP-OES) were conducted to gain insights into the surface composition and elemental distribution of the catalysts following potential cycling. Additionally, electrochemical mass spectrometry (EC-MS) was employed to quantify the faradaic efficiency of oxygen, providing an understanding of at what point the catalyst begins converting and how much of the OER current is directed towards OER versus metal conversion.This project advances the fundamental understanding of NiFeCo catalyst conversion, shedding light on the critical role of catalyst composition and investigating the conditions that foster optimal conversion efficiency. The use of physical vapor deposition for thin film catalysts offers distinct advantages, making deposition and scaling processes facile. This capability, coupled with the gained insights into conversion dynamics, sets the stage for in situ optimization of the surface to achieve the active oxyhydroxide phase with the highest performance for AEM water electrolysis.

Effect of the Temperature on the Performance and Dynamic Behavior of HfO2-Based Rram Devices

Over the past decades, the demand for semiconductor memory devices has been steadily increasing, and is currently experiencing an unprecedented boost due to the development and expansion of artificial intelligence. Among emerging high-density non-volatile memories, resistive random-access memory (RRAM) is one of the best recourses for all kind of applications, such as neuromorphic computing or hardware security [1]. Although many materials have been evaluated for RRAM development, some of them with excellent results, HfO2 is one of the established materials in CMOS domain due to its compatibility with standard materials and processes [2].The main goal of this work is to study the switching capability and stability of HfO2-based RRAMs, as well as to explore their ability in the field of analogue applications, by analyzing the evolution of the resistance states that allow multilevel control. Indeed, analogue operation is a key point for achieving electronic neural synapses in neuromorphic systems, with synaptic weight information encoded in the different resistance states. This research has been carried out over a wide temperature range, between 40 and 340 K, as we are interested in testing the extent to which performance is maintained or modified, with a view to designing neuromorphic circuits that are also suitable in the low-temperature realm. We aim to prove that these simple, fast, high integration density structures can also be used in circuits designed for specific applications, such as aerospace systems.The RRAM devices studied in this work are TiN/Ti/8 nm-HfO2/TiN metal-insulator-metal (MIM) capacitors. Dielectric layers were atomic layer deposited (ALD). It has been demonstrated that the Ti coat in the top electrode acts as a scavenger that absorbs oxygen atoms from the HfO2 layer, and facilitates the creation of conductive filaments of oxygen vacancies [3]. In fact, the oxygen reservoir capability of Ti is well known, as it is able to attract and release oxygen atoms from or to the HfO2 layer during the RRAM operation [4]. The clustering of vacancies extends through the entire thickness of the oxide and, after an electroformig step, it joins the upper and lower electrodes and the device reaches the low resistance state (LRS). By applying adequate electrical signals, the filaments can be partially dissolved, which brings the device into the high-resistance state (HRS), with lower current values. The set process brings the device to the LRS state, while the reset one brings it to the HRS. The dependence of electrical conductivity on external applied electrical excitation allows triggering the device between the both states in a non-volatile manner [5].The experimental equipment used consisted of a Keithley 4200-SCS semiconductor parameter analyzer and a Lake Shore cryogenic probe station. Fig.1 shows current-voltage cycles measured at different temperatures; the averages values at each temperature, both in logarithmic and linear scale, are also shown. The functional window increases as temperature decreases.The evolutions of set and reset voltage values with temperature are depicted in Fig.2, whereas the current values (measured at 0.1 V) corresponding to the LRS and HRS can be seen in Fig.3. LRS resistance decreases as temperature increases, in agreement with semiconductor behaviour, probably due to a hopping conduction mechanism. Both set and reset voltages decrease as temperature increases; the reset process is smoother at high temperatures. The reduction in reset voltage variability as temperature increases is very notable.Finally, Fig. 4 shows a picture of the transient behaviour; in the right panel of the same figure, the amplitudes of the current transients in the reset state have been included in the external loop.To sum up, the resistive switching phenomena is studied in a wide temperature range. The LRS shows semiconducting behavior with temperature, most likely related to a hopping conduction mechanism. Switching voltages decrease as temperature increases, with a notable reduction in reset voltage variability. An excellent control of intermediate resistance state is shown through current transients at several voltages in the reset process.REFERENCES[1] M. Asif et al., Materials Today Electronics 1, 100004 (2022).[2] S. Slesazeck et al., Nanotechnology 30, 352003 (2019).[3] Z. Fang et al., IEEE Electron Device Letters 35, 9, 912-914 (2014).[4] H. Y. Lee et al., IEEE Electron Device Letters 31, 1, 44-46 (2010).[5] D. J. Wouters et al., Proceedings of the IEEE 103, 8, 1274-1288 (2015). Figure 1

Investigation on dynamic modelling and nonlinear vibration behaviors of composite structures: A case of cable-beam model

This paper conducts a nonlinear analysis of cable-beam model of cable-stayed bridges by using the exact mode superposition method (EMSM) and the cable-beam dragging method (CBDM), respectively, comparing and exploring their theoretical foundations and practical implications. The EMSM is based on the global mode function of the cable-beam structure for nonlinear analysis, yet it requires more computational resources. The CBDM is based on the cable-beam dragging equations for nonlinear analysis, which can quickly obtain the static equilibrium state and dynamic response of the cable-beam system, but it requires some simplifying assumptions on the cable-beam connection conditions. Research results demonstrate qualitative and quantitative differences between these two methods through parametric analysis on dynamic behaviors, which provide a significant methodological study and a reference for the design and dynamics of composite structures.

Investigation of the dynamic and thermal performance of kinetic-static mixers: a numerical simulation study

In this paper, a numerical simulation was carried out to investigate the dynamic and thermal behaviors of various shapes of a kinetic static mixer. Three-dimensional model of the static mixer was designed using commercial Computational Fluid Dynamics (CFD) software, CFX 18.2. To examine the mixer's performance, five parameters have been considered including Re, Shear stress rate, Nu, fluid temperature and pressure drop. The fluid velocity was characterized by Reynolds numbers varying from 10 to 100, pressure drop, and shear rate has been considered for evaluating dynamic performance. Furthermore, fluid temperature and the Nusselt number was examinate to gain insights into thermal characteristics. In this study, the effectiveness of four different mixer shapes was evaluated. The outcomes underlined the significant impact changes in mixing geometry can have on the fluid's dynamic behavior, which in turn affects thermal performance. Notably, among the suggested mixer shapes, case three shows best mixing performance. This study offers significant knowledge about the dynamic and thermal behavior of kinetic static mixers, emphasizing the critical function of shape in raising overall performance.

Flexible Metal-Organic Frameworks: From Local Structural Design to Functional Realization.

ConspectusFlexible metal-organic frameworks (MOFs), also known as soft porous crystals, exhibit dynamic behaviors in response to external physical and chemical stimuli such as light, heat, electric or magnetic field, or the presence of particular matters, on the premise of maintaining their crystalline state. The reversible structural transformation of flexible MOFs, a unique characteristic seldomly found in other types of known solid-state materials, affords them distinct properties in the realms of molecule separation, optoelectronic devices, chemical sensing, information storage, biomedicine applications, and so on. The mechanisms underlying their dynamic behaviors can be comprehensively investigated at the molecular level by means of in situ single-crystal or powder X-ray diffraction as well as other in situ spectroscopic techniques due to the high regularity of these crystalline materials during stimuli-responsive phase transitions. Through the introduction of specific stimuli-responsive groups/moieties into the well-defined and ordered molecular arrays, targeted applications can be achieved, and the performance of flexible MOFs can also be further improved via rational structural design.In this Account, we summarize our progress on the design, synthesis, and applications of flexible MOFs over the past few years. First, we highlight the construction principle of flexible MOFs, emphasizing the pivotal role of local structural design. Using an F-modified ligand, a flexible MOF with remarkable structural transformations can be obtained; the regulation of the metal coordination environment and interpenetrating frameworks is also crucial for achieving flexible MOFs. We also propose a strong correlation strategy based on the supramolecular interactions between the guest molecules and the framework, which realizes the temperature-responsive dynamic spatial "open-closed" regulation. Mechanisms of the dynamic behaviors investigated by the in situ techniques were also presented for the obtained materials. Second, some representative specific applications of the newly developed dynamic coordination systems were reviewed. The gas molecule responsive flexible MOFs show efficient short-chain alkane separation properties with discriminatory sorption behavior toward similar gaseous substrates. Smart sensing of temperature, pressure, and volatile organic compounds was achieved by several novel flexible fluorescent MOFs, with optimization potential through state-of-the-art chemical design. Furthermore, multiferroic materials with multiple bistable states and high working temperatures were also obtained based on flexible MOFs.Finally, we provide a discussion of the challenges of flexible MOFs in future research, including precise and efficient synthesis, in-depth structure-property relationship investigation, performance optimization, and industrialization. We hope that this Account will stimulate further research interest in developing next-generation smart materials based on flexible MOFs for applications in challenging chemical separation, extreme environmental sensing, massive information storage, and beyond.

Development of Dynamic Four-Dimensional Printing Technology for Patterned Structures by Applying Microcellular Foaming Process.

Four-dimensional (4D) printing adds the dimension of time to 3D-printed specimens, causing movement when external stimuli are applied. This movement enables applications across various fields, including the soft robotics, aerospace, apparel, and automotive industries. Traditionally, 4D printing has utilized special materials such as shape-memory polymers (SMPs) or shape-memory alloys (SMAs) to achieve this movement. This study explores a novel approach to 4D printing by applying microcellular foaming processes (MCPs) to 3D printing. This study primarily aims to design and fabricate patterned specimens using common materials, such as PLA, through 3D printing and to analyze their dynamic behavior under various foaming conditions. To demonstrate the potential applications of this technology, the degree of bending was measured by controlling the patterning and foaming conditions. The 3D-printed specimens with microcellular foaming exhibited predictable deformations owing to the asymmetric expansion caused by differential gas saturation. The results confirm that 4D printing can be realized using conventional materials without the need for smart materials and can introduce foaming processes as a new external stimulus. This study highlights the potential of combining 3D printing with microcellular foaming for advanced 4D printing applications.

Scaling Properties of Liquid Dynamics Predicted from a Single Configuration: Pseudoisomorphs for Harmonic-Bonded Molecules.

Isomorphs are curves in the thermodynamic phase diagram of invariant excess entropy, structure, and dynamics, while pseudoisomorphs are curves of invariant structure and dynamics, but not of the excess entropy. The latter curves have been shown to exist in molecular models with flexible bonds [Olsen, A. E. J. Chem. Phys. 2016, 145, 241103]. We here present three force-based methods to trace out pseudoisomorphs based on a single configuration and test them on the asymmetric dumbbell and 10-bead Lennard-Jones chain models with bonds modeled as harmonic springs. The three methods are based on requiring that particle forces, center-of-mass forces, and torques, respectively, are invariant in reduced units. For each of the two investigated models we identify a method that works well for tracing out pseudoisomorphs, but these methods are not the same. Overall, we find that the more internal degrees of freedom there are in the molecule studied, the less they appear to affect the gross dynamical behavior. Moreover, the "internal" degrees of freedom (including rotation) do not significantly affect the scaling behavior of the dynamical/transport coefficients provided some 'quenching' is performed.

Unraveling the Surface Activity of Ethanol-Water Mixtures through Experiments and Molecular Dynamics Simulations.

Ethanol's complete miscibility in water makes it a widely used solvent in various applications, such as organic compound synthesis, paint manufacture, chromatography, and cosmetics preservation. Studies suggest that ethanol's concentration at interfaces can be higher than in the bulk due to its amphiphilic nature, especially at lower concentrations, making it a surface-active agent. Accordingly, ethanol plays a crucial role in controlling the emulsion stability, foam formation, heat transfer, and coating adhesion. However, the precise concentration ranges up to which ethanol's surface activity dominates its interfacial properties, and the underlying molecular mechanism is not fully understood in the literature. In this context, our foamability experiments, coupled with film stability experiments conducted via ethanol drop impact on varying concentration ethanol-water mixture pools, indicate that the surface-active nature of ethanol is observed up to a maximum of 10% molar ethanol concentration in water. We next employ all-atom molecular dynamics simulations to reveal that the surface tension and other interfacial properties are most significantly affected only up to the molar concentration in the range of 0-10% of ethanol in water. This observation is further supported by free energy analyses, indicating that the stabilization free energy of an ethanol molecule at the interface becomes comparable to that in the bulk region beyond this concentration range. The transition from surface-active to a behavior resembling a homogeneous solution occurs when the molar concentration of ethanol in water exceeds 10%. This transition is attributed to distinctive alterations in the number and strength of ethanol-water hydrogen bonds. These findings provide valuable insights into the interfacial molecular structure, which can be suitably exploited to modulate interfacial properties and dynamic behavior in a wide array of industrial and scientific applications.

An enhanced mathematical model for evaluating grid-to-rod fretting wear under complex boundary

Grid-to-rod fretting wear is a significant cause of fuel failure in pressurized water reactors and poses a challenge in fuel performance evaluation. As burnup increases, neutron irradiation can lead to complex changes in the grid-to-rod system, affecting its dynamic behavior. This paper presents an enhanced mathematical model that can simulate the coupled axial-lateral motion and complex boundary conditions, including relaxation support, friction, and gap constraint. Through multiple parametric studies, the model has revealed valuable results. Notably, grid relaxation of 10%–30% significantly impacts wear. Multiple critical excitation frequencies can cause drastic changes in vibration and wear. The increase in holding force due to rod swelling and the early opening of the gap due to creep down require careful attention. Moreover, the effect of axial force on changes in natural frequency and increased wear should be considered.

Study on dynamic behavior of atomic diffusion at interface between TiAlN coating and WC matrix

The molecular dynamics method was used to simulate the dynamic behavior change of atomic diffusion at interface between TiAlN coating and WC matrix in the carbide tool with TiAlN coating. It was determined that the one-way diffusion of C atom to TiAlN coating resulted in serious lattice distortion on the surface. Meanwhile, the whole diffusion process was accompanied by the continuous increase of stress, resulting in gradual deformation of the material. The interface bonding performance also decreases. Then, the surface energy and atomic layer convergence are calculated by the first-principles method. The TiAlN crystal surface is stable at 8 atomic layers, and the WC crystal surface is stable at 6 atomic layers, and then a stable microinterface model can be built. The relaxation processing for the established model was performed to determine the diffusion path of C atom. Then, the energy barrier, adhesion work, interface energy and fracture toughness of different transition state structures in the diffusion path of C atom are calculated, and it is determined that with the deepening of the diffusion of C atom in the coating, the binding ability of the interface of the coating base and the performance of the coating tool are more and more serious damage. Finally, the cutting experiment of TiAlN coated tool is designed. According to the surface topography of TiAlN coated tool in different periods, the simulation and theoretical analysis mentioned above are verified, which provides a theoretical basis for the subsequent research on improving the performance of coated tool.

Electrochemical Atomic Force Microscopy of Black Phosphorus Composite Anodes: Electrode Destabilization and Degradation Mechanisms in Alkali-Ion Batteries.

Despite their higher capacity compared to common intercalation- and conversion-type anodes, black phosphorus (BP) based anodes suffer from significant capacity fading attributed to the large volume expansion (∼300%) during lithiation. Downsizing BP into nanosheets has been proposed to mitigate this issue, and various methods, particularly mechanical mixing with graphitic materials (BP-C), have been explored to enhance electrochemical performance. However, the understanding of BP-C hybridization is hindered by the lack of studies focusing on fundamental degradation mechanisms within operational battery environments. Here we address this challenge by employing electrochemical atomic force microscopy (EC-AFM) to study the morphological and mechanical evolution of BP-C composite anodes during lithiation. The results reveal that BP-C binding interactions alone are insufficient to withstand the structural reorganization of BP during its alloying reaction with lithium. Furthermore, the study emphasizes the critical role of the solid electrolyte interphase (SEI) and BP-C interface evolution in determining the long-term performance of these composites, shedding light on the disparity in final electrode morphologies between binder-inclusive and binder-free BP-C composites. These findings provide crucial insights into the challenges associated with BP-based anodes and underscore the need for a deeper understanding of the dynamic behavior within operating cells for the development of stable and high-performance battery materials.

Synergy Between Dynamic Behavior of Hydrogen Defects and Non-Radiative Recombination in Metal-Halide Perovskites.

In organic-inorganic hybrid perovskite solar cells (PSCs), hydrogen defects introduce deep-level trap states, significantly influencing non-radiative recombination processes. Those defects are primarily observed in MA-PSCs rather than FA-PSCs. As a result, MA-PSCs demonstrated a lower efficiency of 23.6% compared to 26.1% of FA-PSCs. In this work, both hydrogen vacancy (VH -) and hydrogen interstitial (Hi -) defects in MAPbI3 bulk and on surfaces, respectively are investigated. i) Bulk VH - defects have dramatic impact on non-radiative recombination, with lifetime varying from 67 to 8ns, depending on whether deprotonated MA0 are ion-bonded or not. ii) Surface H-defects exhibited an inherent self-healing mechanism through a chemical bond between MA0 and Pb2+, indicating a self-passivation effect. iii) Both VH - and Hi - defects can be mitigated by alkali cation passivation; while large cations are preferable for VH - passivation, given strong binding energy of cation/perovskite, as well as, weak band edge non-adiabatic couplings; and small cations are suited for Hi - passivation, considering the steric hindrance effect. The dual passivation strategy addressed diverse experimental outcomes, particularly in enhancing performance associated with cation selections. The dynamic connection between hydrogen defects and non-radiative recombination is elucidated, providing insights into hydrogen defect passivation essential for high-performance PSCs fabrication.

Emergence of Debye Scaling in the Density of States of Liquids under Nanoconfinement.

In the realm of nanoscience, the dynamic behaviors of liquids at scales beyond the conventional structural relaxation time, τ, unfold a fascinating blend of solid-like characteristics, including the propagation of collective shear waves and the emergence of elasticity. However, in classical bulk liquids, where τ is typically of the order of 1 ps or less, this solid-like behavior remains elusive in the low-frequency region of the density of states (DOS). Here, we provide evidence for the emergent solid-like nature of liquids at short distances through inelastic neutron scattering measurements of the low-frequency DOS in liquid water and glycerol confined within graphene oxide membranes. In particular, upon increasing the strength of confinement, we observe a transition from a liquid-like DOS (linear in the frequency ω) to a solid-like behavior (Debye law, ∼ω2) in the range of 1-4 meV. Molecular dynamics simulations confirm these findings and reveal additional solid-like features, including propagating collective shear waves and a reduction in the self-diffusion constant. Finally, we show that the onset of solid-like dynamics is pushed toward low frequency along with the slowing-down of the relaxation processes upon confinement. This nanoconfinement-induced transition, aligning with k-gap theory, underscores the potential of leveraging liquid nanoconfinement in advancing nanoscale science and technology, building more connections between fluid dynamics and materials engineering.