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At least 811 records · Page 45

Excited-State and Nonadiabatic Molecular Dynamics Methods with Broad Applicability

Electronically excited states play a pivotal role in the capture, transformation, storage, and emission of radiative energy. Despite much recent progress for small model systems, excited state properties and dynamics in many larger molecular devices and materials have remained elusive for experiment and theory. Nonadiabatic transitions between electronic states turn radiative energy into heat and are particularly difficult to control. This project aims to develop new electronic structure and nonadiabatic molecular dynamics (NAMD) methods to simulate, predict, and ultimately control the flow and transformation of excitation energy in a wide-range of light-driven molecular devices such as dyes, photocatalysts, and fluorescence emitters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Spatially limited antiferromagnetic order in a cluster glass compound Tb2Ni0.90Si2.94

In the present study, the synthesis of a new ternary intermetallic compound Tb2Ni0:90Si2:94 has been reported. The detailed studies on structure, static and dynamical magnetic properties of the compound have been investigated by means of powder x-ray diffraction, compositional analysis, dc & ac magnetization, non-equilibrium dynamics, heat capacity and neutron diffraction measurements. The dc & ac magnetic susceptibility reveal that the compound undergoes spin cluster-glass behaviour below 9.9 K. The frequency dependence of the freezing temperature have been analyzed on the basis of dynamic scaling laws such as power-law divergence and Vogel-Fulcher law, which further con rm the cluster-glass state formation for the compound. A detailed study on non-equilibrium dynamical behaviour associated with cluster-glass state has been carried out through magnetic relaxation behaviour along with magnetic memory effect in zero-field-cooled (ZFC) as well as field-cooled (FC) conditions and associated aging effect. The zero-field neutron diffraction study reveals the presence of a spatially limited antiferromagnetic phase in addition to the magnetically frustrated cluster-glass state. This result has also been supported through zero-field heat capacity studies. The variation in local electronic environment among the magnetic rare- earth ions caused by the structural disorder associated with Ni/Si ions have been argued to be responsible for the coexistence of different magnetic phases.

36 MATERIALS SCIENCE↗

Dynamic characterization and analysis of space shuttle SRM solid propellant

The dynamic response properties of the space shuttle solid rocket moter (TP-H1148) propellant were characterized and the expected limits of propellant variability were established. Dynamic shear modulus tests conducted on six production batches of TP-H1148 at various static and dynamic strain levels over the temperature range from 40 F to 90 F. A heat conduction analysis and dynamic response analysis of the space shuttle solid rocket motor (SRM) were also conducted. The dynamic test results show significant dependence on static and dynamic strain levels and considerable batch-to-batch and within-batch variability. However, the results of the SRM dynamic response analyses clearly demonstrate that the stiffness of the propellant has no consequential on the overall SRM dynamic response. Only the mass of the propellant needs to be considered in the dynamic analysis of the space shuttle SRM.

Hufferd, W. L.↗

On the dynamic response of pressure transmission lines in the research of helium-charged free piston Stirling engines

In free piston Stirling engine research the integrity of both amplitude and phase of the dynamic pressure measurements is critical to the characterization of cycle dynamics and thermodynamics. It is therefore necessary to appreciate all possible sources of signal distortion when designing pressure measurement systems for this type of research. The signal distortion inherent to pressure transmission lines is discussed. Based on results from classical analysis, guidelines are formulated to describe the dynamic response properties of a volume-terminated transmission tube for applications involving helium-charged free piston Stirling engines. The scope and limitations of the dynamic response analysis are considered.

Miller, Eric L.↗

Analysis of Changes in Thermomechanical Properties and Structure of Polyamide Modified with Fly Ash from Biomass Combustion

Study of performance of polyamide with fly ash addition with different contents of filler was carried out. In this article studies were performed: dynamical mechanical properties, thermal properties and structure research. The profiles of changes in the value of storage modulus E′ and tangent of mechanical loss angle tgδ depend on the temperature and frequency of vibrations. The crystallinity degree was examined using DSC methodology whereas the structure was analysed by means of the optical microscope. The increase in the value of storage modulus versus temperature and vibration frequency for the samples with addition of filler and the increase in the crystallinity degree and polymer matrix with reduced addition of fly ash were observed. A reduction in size of the structural components was also found, particularly for the composites with filler content. Graphical Abstract: .

09 BIOMASS FUELS↗

The Effect of Grain Refinement on Solid Particle Erosion of Grade 5 Ti Alloy

In this work, the results on solid particle erosion of an ultrafine-grained Grade 5 titanium alloy, which was produced using high-pressure torsion (HPT) technique, are presented. In order to assess influence of the HPT treatment on material’s behavior in erosive conditions, special experimental procedures were developed. The ultrafine-grained (UFG) alloy was tested alongside with a conventional coarse-grained (CG) Grade 5 titanium alloy in equal conditions. The experiments were conducted in a small-scale wind tunnel with corundum particles as an abrasive material. Both particle dimensions and particle velocities were varied in course of the experiments. Erosion resistance of the samples was evaluated in two ways—mass reduction measurements with subsequent gravimetric erosion rate calculations and investigation of samples’ surface roughness after erosion tests. The UFG titanium alloy demonstrated considerable improvement of static mechanical properties (ultimate tensile strength, microhardness), whereas its CG counterpart appeared to be slightly more resistant to solid particle erosion, which might indicate the drop of dynamic strength properties for the HPT-processed material.

36 MATERIALS SCIENCE↗

Magnetic properties of the itinerant ferromagnet LaCrGe 3 under pressure studied by La 139 NMR

139 La nuclear magnetic resonance (NMR) measurements under pressure (p = 0 – 2.64 GPa) have been carried out to investigate the static and dynamic magnetic properties of the itinerant ferromagnet LaCrGe 3 . 139 La -NMR spectra for all measured pressures in the ferromagnetically ordered state show a large shift due to the internal field induction |B int | ~ 4 T at the La site produced by Cr ordered moments. The change in B int by less than 5% with p up to 2.64 GPa indicates that the Cr 3d moments are robust under pressure. The temperature dependence of NMR shift and B int suggest that the ferromagnetic order develops below ~50 K under higher pressures in a magnetic field of ~7.2 T. Based on the analysis of NMR data using the self-consistent-renormalization (SCR) theory, the spin fluctuations in the paramagnetic state well above T C are revealed to be three-dimensional ferromagnetic throughout the measured p region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Nanoscale properties of lead halide perovskites by scanning tunneling microscopy

Since the introduction of lead halide perovskites, tremendous progress has been made regarding their stability, reproducibility and durability. However, one of the issues that remains is related to the interfacial atomic structure arrangement and structure-property relationship under optical and electrical stimuli. In this critical review, we highlight the recent progress using scanning tunneling microscopy (STM) to understand the nanoscale properties and dynamic processes occurring in these halide perovskite materials. STM is known to be a very challenging technique, which is reflected by the low number of relevant publications in the last years. These initial reports mirror the unique potential of STM to give Ångstrom-scale insight into the (opto)-electronic properties, morphology and underlying electronic structure and provide a path toward harnessing the full potential of these materials. However, care must be taken to understand the effects of the perturbations caused by STM and tailor the measurement conditions accordingly.

36 MATERIALS SCIENCE↗

Static and yawed-rolling mechanical properties of two type 7 aircraft tires

Selected mechanical properties of 18 x 5.5 and 49 x 17 size, type 7 aircraft tires were evaluated. The tires were subjected to pure vertical loads and to combined vertical and lateral loads under both static and rolling conditions. Parameters for the static tests consisted of tire load in the vertical and lateral directions, and parameters for the rolling tests included tire vertical load, yaw angle, and ground speed. Effects of each of these parameters on the measured tire characteristics are discussed and, where possible, compared with previous work. Results indicate that dynamic tire properties under investigation were generally insensitive to speed variations and therefore tend to support the conclusion that many tire dynamic characteristics can be obtained from static and low speed rolling tests. Furthermore, many of the tire mechanical properties are in good agreement with empirical predictions based on earlier research.

Tanner, J. A.↗

Performant automatic differentiation of local coupled cluster theories: Response properties and ab initio molecular dynamics

In this work, we introduce a differentiable implementation of the local natural orbital coupled cluster (LNO-CC) method within the automatic differentiation framework of the PySCFAD package. The implementation is comprehensively tuned for enhanced performance, which enables the calculation of first-order static response properties on medium-sized molecular systems using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)]. We evaluate the accuracy of our method by benchmarking it against the canonical CCSD(T) reference for nuclear gradients, dipole moments, and geometry optimizations. In addition, we demonstrate the possibility of property calculations for chemically interesting systems through the computation of bond orders and Mössbauer spectroscopy parameters for a [NiFe]-hydrogenase active site model, along with the simulation of infrared spectra via ab initio LNO-CC molecular dynamics for a protonated water hexamer.

Chemistry↗

Plasma and space physics

Continuum plasma dynamics, and properties of corona, solar wind, magnetosphere, and transition region

SOLAR WIND↗

Dynamics of hot QCD matter 2024 — Bulk properties

The second Hot QCD Matter 2024 conference at IIT Mandi focused on various ongoing topics in high-energy heavy-ion collisions, encompassing theoretical and experimental perspectives. This proceedings volume includes 19 contributions that collectively explore diverse aspects of the bulk properties of hot QCD matter. The topics encompass the dynamics of electromagnetic fields, transport properties, hadronic matter, spin hydrodynamics, and the role of conserved charges in high-energy environments. These studies significantly enhance our understanding of the complex dynamics of hot QCD matter, the quark–gluon plasma (QGP) formed in high-energy nuclear collisions. Advances in theoretical frameworks, including hydrodynamics, spin dynamics and fluctuation studies, aim to improve theoretical calculations and refine our knowledge of the thermodynamic properties of strongly interacting matter. Experimental efforts, such as those conducted by the ALICE and STAR collaborations, play a vital role in validating these theoretical predictions and deepening our insight into the QCD phase diagram, collectivity in small systems, and the early-stage behavior of strongly interacting matter. In conclusion, combining theoretical models with experimental observations offers a comprehensive understanding of the extreme conditions encountered in relativistic heavy-ion and proton-proton collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Updated Orbital Monitoring and Dynamical Masses for Nearby M-dwarf Binaries

Young M-type binaries are particularly useful for precise isochronal dating by taking advantage of their extended pre-main sequence evolution. Orbital monitoring of these low-mass objects becomes essential in constraining their fundamental properties, as dynamical masses can be extracted from their Keplerian motion. Here, we present the combined efforts of the AstraLux Large Multiplicity Survey, together with a filler sub-programme from the SpHere INfrared Exoplanet (SHINE) project and previously unpublished data from the FastCam lucky imaging camera at the Nordical Optical Telescope (NOT) and the NaCo instrument at the Very Large Telescope (VLT). Building on previous work, we use archival and new astrometric data to constrain orbital parameters for 20 M-type binaries. We identify that eight of the binaries have strong Bayesian probabilities and belong to known young moving groups (YMGs). We provide a first attempt at constraining orbital parameters for 14 of the binaries in our sample, with the remaining six having previously fitted orbits for which we provide additional astrometric data and updated Gaia parallaxes. The substantial orbital information built up here for four of the binaries allows for direct comparison between individual dynamical masses and theoretical masses from stellar evolutionary model isochrones, with an additional three binary systems with tentative individual dynamical mass estimates likely to be improved in the near future. We attained an overall agreement between the dynamical masses and the theoretical masses from the isochrones based on the assumed YMG age of the respective binary pair. The two systems with the best orbital constrains for which we obtained individual dynamical masses, J0728 and J2317, display higher dynamical masses than predicted by evolutionary models.

Astrometry / binaries↗

The optimal control frequency response problem in manual control

An optimal control frequency response problem is defined within the context of the optimal pilot model. The problem is designed to specify pilot model control frequencies reflective of important aircraft system properties, such as control feel system dynamics, airframe dynamics, and gust environment, as well as man machine properties, such as task and attention allocation. This is accomplished by determining a bounded set of control frequencies which minimize the total control cost. The bounds are given by zero and the neuromuscular control frequency response for each control actuator. This approach is fully adaptive, i.e., does not depend upon user entered estimates. An algorithm is developed to solve this optimal control frequency response problem. The algorithm is then applied to an attitude hold task for a bare airframe fighter aircraft case with interesting dynamic properties.

Harrington, W. W.↗

Investigation of acoustic waves under subsurface conditions to improve the predictions of rock mechanical properties and natural fracture characteristics

Mechanical properties and natural fracture characteristics are critical to investigate for subsurface engineering applications, including carbon storage, well drilling, and stimulation, as they govern rock stability, fluid flow, and mechanical behavior under stress. This dissertation integrates experimental and machine learning approaches to enhance the prediction and understanding of these properties by analyzing acoustic wave behavior under varied subsurface conditions. First, the influence of temperature, pore pressure, and supercritical CO2 (scCO2) saturation on poroelastic properties is examined using Gray Berea sandstone samples. The results show that temperature and pore pressure significantly affect the bulk modulus and Biot’s coefficient, while scCO2 saturation impacts rock compressibility, informing strategies for effective geological carbon storage. The study extends this understanding by experimentally evaluating the impact of reservoir depletion on the dynamic mechanical properties of the emerging Caney shale in South Oklahoma with the employment of unsupervised machine learning to predict static mechanical properties across the Caney shale. Integrating petrophysical data and chemostratigraphy, the workflow—featuring K-means clustering, principal component analysis (PCA), and inverse distance weighting (IDW)—improves stratigraphic characterization and the estimation of static-to-dynamic modulus ratios, which is vital for optimizing drilling and stimulation strategies. Finally, the work explores how natural fracture characteristics in shale influence acoustic waveforms and shear wave splitting (SWS) analysis. Experimental data on fractured samples under different stress and temperature conditions, combined with machine learning models such as K-nearest neighbors (KNN) and extreme gradient boosting (XGBoost), reveal key fracture properties impacting SWS and wave propagation. Together, these studies provide a comprehensive framework for linking acoustic wave behavior with rock properties, advancing the methods for monitoring and predicting geomechanical changes. The insights offered valuable implications for safer, more efficient CO2 injection, hydrocarbon extraction, and subsurface management.

Elkholy, Sherif↗

Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water

Despite extensive studies of supercooled water, it remains challenging to understand its peculiar dynamic anomalous properties. In this work, we integrated full atomistic simulations of supercooled water over the temperature range of room temperature to 200 K using a quantum-mechanics-based polarizable force field with the dressed dynamics method that couples fast collision events and slow reorganization dynamics of hydrogen-bond networks. Our analysis unveils the salient multiscale features in the transient relaxation dynamics of supercooled water. A classical Langevin behavior dominates at fast timescales, while long-time relaxations unveil two different activation barriers in two temperature regions: below and above 230 K. The modulation of the entropy spectrum by temperature is elucidated in terms of a three-state model underlined by the complexity of the water dynamics associated with a topological transition of a strong hydrogen-bond network. This state-dependent network topology is quantitatively characterized by power-law exponents of inverse network connectivity from 200 to 298 K. Finally, this work provides valuable guidance for further studies on the transient relaxation dynamics of supercooled water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Slow spin dynamics and quantum tunneling of magnetization in the dipolar antiferromagnet DyScO 3

Here, we present a comprehensive study of static and dynamic magnetic properties in the Ising-like dipolar antiferromagnet (AFM) DyScO 3 by means of DC and AC magnetization measurements supported by classical Monte Carlo calculations. Our AC-susceptibility data show that the magnetic dynamics exhibit a clear crossover from an Arrhenius-like regime to quantum tunneling of magnetization (QTM) at T*=10K. Below T N =3.2K, DyScO 3 orders in an antiferromagnetic GxAy-type magnetic structure and the magnetization dynamics slow down to the minute timescale. The low-temperature magnetization curves exhibit complex hysteretic behavior, which depends strongly on the magnetic field sweep rate. We demonstrate that the low-field anomalies on the magnetization curve are related to the metamagnetic transition, while the hysteresis at higher fields is induced by a strong magnetocaloric effect. Our theoretical calculations, which take into account dipolar interaction between Dy 3+ moments, reproduce essential features of the magnetic behavior of DyScO 3 . We demonstrate that DyScO 3 represents a rare example of an inorganic compound, which exhibits QTM at a single-ion level and magnetic order due to classical dipolar interaction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Observations of non-linear plasmon damping in dense plasmas

Here, we present simulations using finite-temperature density-functional-theory molecular-dynamics to calculate dynamic dielectric properties in warm dense aluminum. The comparison between exchange-correlation functionals in the Perdew, Burke, Ernzerhof approximation, Strongly Constrained and Appropriately Normed Semilocal Density Functional, and Heyd, Scuseria, Ernzerhof (HSE) approximation indicates evident differences in the electron transition energies, dc conductivity, and Lorenz number. The HSE calculations show excellent agreement with x-ray scattering data as well as dc conductivity and absorption measurements. These findings demonstrate non-Drude behavior of the dynamic conductivity above the Cooper minimum that needs to be taken into account to determine optical properties in the warm dense matter regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗