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At least 91 records · Page 5

Transport coefficient approach for characterizing nonequilibrium dynamics in soft matter

Nonequilibrium states in soft condensed matter require a systematic approach to characterize and model materials, enhancing predictability and applications. Among the tools, X-ray photon correlation spectroscopy (XPCS) provides exceptional temporal and spatial resolution to extract dynamic insight into the properties of the material. However, existing models might overlook intricate details. We introduce an approach for extracting the transport coefficient, denoted as $J(t)$, from the XPCS studies. This coefficient is a fundamental parameter in nonequilibrium statistical mechanics and is crucial for characterizing transport processes within a system. Our method unifies the Green–Kubo formulas associated with various transport coefficients, including gradient flows, particle–particle interactions, friction matrices, and continuous noise. We achieve this by integrating the collective influence of random and systematic forces acting on the particles within the framework of a Markov chain. We initially validated this method using molecular dynamics simulations of a system subjected to changes in temperatures over time. Subsequently, we conducted further verification using experimental systems reported in the literature and known for their complex nonequilibrium characteristics. The results, including the derived $J(t)$ and other relevant physical parameters, align with the previous observations and reveal detailed dynamical information in nonequilibrium states. This approach represents an advancement in XPCS analysis, addressing the growing demand to extract intricate nonequilibrium dynamics. Further, the methods presented are agnostic to the nature of the material system and can be potentially expanded to hard condensed matter systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND

Random heteropolymers as enzyme mimics

Despite successes in replicating the primary–secondary–tertiary structure hierarchy of protein, it remains elusive to synthetically materialize protein functions that are deeply rooted in their chemical, structural and dynamic heterogeneities. We propose that for polymers with backbone chemistries different from that of proteins, programming spatial and temporal projections of sidechains at the segmental level can be effective in replicating protein behaviours; and leveraging the rotational freedom of polymer can mitigate deficiencies in monomeric sequence specificity and achieve behaviour uniformity at the ensemble level. Here, guided by the active site analysis of about 1,300 metalloproteins, we design random heteropolymers (RHPs) as enzyme mimics based on one-pot synthesis. We introduce key monomers as the equivalents of the functional residues of protein and statistically modulate the chemical characteristics of key monomer-containing segments, such as segmental hydrophobicity. The resultant RHPs form pseudo-active sites that provide key monomers with protein-like microenvironments, co-localize substrates with catalytic or cofactor-binding sidechains and catalyse reactions such as oxidation and cyclization of citronellal with isopulegol/menthoglycol selectivity. This RHP design led to enzyme-like materials that can retain catalytic activity under non-biological conditions, are compatible with scalable processing and have expanded substrate scope, including environmentally long-lasting antibiotic tetracycline.

36 MATERIALS SCIENCE

Maximizing dynamic range and performance of anatase TiO 2 ECRAM through structure and programming

Here, in this study, we investigate the structure-dependent modulation characteristics of all-solid-state three-terminal electrochemical random-access memory (ECRAM) based on an anatase Li x TiO 2 channel. By directly comparing “asymmetric” and “symmetric” ECRAM device architectures, we reveal significant insight into the impact of a non-zero gate-drain open-circuit voltage and its influence on voltage vs. current-controlled gating. We also explore the impact of potentiation/depression write parameters on the symmetry, linearity, and dynamic range of the device response. Together, initial results from optimizing structure and programming approaches yielded unprecedented G max /G min ratios of >1,000 for ECRAM and hundreds of tunable memory states with excellent linearity and symmetry. Simulations based on these ECRAM devices further illustrate the promise of this analog memory technology, achieving near 2% classification error in the MNIST digit recognition benchmark for a range of training parameters compared to a theoretical best of 1.66% and outperforming other device models extracted from the literature.

AIHWKit

Simulations of classical three-body thermalization in one dimension

One-dimensional systems, such as nanowires or electrons moving along strong magnetic field lines, have peculiar thermalization physics. The binary collision of pointlike particles, typically the dominant process for reaching thermal equilibrium in higher-dimensional systems, cannot thermalize a 1D system. We study how dilute classical 1D gases thermalize through three-body collisions. We consider a system of identical classical point particles with pairwise repulsive inverse power-law potential V ij ∝ 1/|x i –x j | n or the pairwise Lennard-Jones potential. Using Monte Carlo methods, we compute a collision kernel and use it in the Boltzmann equation to evolve a perturbed thermal state with temperature T toward equilibrium. We explain the shape of the kernel and its dependence on the system parameters. Additionally, we implement molecular dynamics simulations of a many-body gas and show agreement with the Boltzmann evolution in the low-density limit. For the inverse power-law potential, the rate of thermalization is proportional to ρ 2 ⁢T$\frac{1}{2}$ – $\frac{1}{n}$, where ρ is the number density. Furthermore, the corresponding proportionality constant decreases with increasing n.

1-dimensional systems

Impact of dynamics, entanglement and Markovian noise on the fidelity of few-qubit digital quantum simulation

Quantum algorithms have been proposed to accelerate the simulation of the chaotic dynamical systems that are ubiquitous in the physics of plasmas. Quantum computers without error correction might even use noise to their advantage to calculate the Lyapunov exponent by measuring the Loschmidt echo fidelity decay rate. For the first time, digital Hamiltonian simulations of the quantum sawtooth map, performed on the IBM-Q quantum hardware platform, show that the fidelity decay rate of a digital quantum simulation increases during the transition from dynamical localization to chaotic diffusion in the map. The observed error per CNOT gate increases by $1.5{\times }$ as the dynamics varies from localized to diffusive, while only changing the phases of virtual RZ gates and keeping the overall gate count constant. A gate-based Lindblad noise model that captures the effective change in relaxation and dephasing errors during gate operation qualitatively explains the effect of dynamics on fidelity as being due to the localization and entanglement of the states created. Specifically, highly delocalized states that are entangled with random phases show an increased sensitivity to dephasing and, on average, a similar sensitivity to relaxation as localized states. In contrast, delocalized unentangled states show an increased sensitivity to dephasing but a lower sensitivity to relaxation. This gate-based Lindblad model is shown to be a useful benchmarking tool by estimating the effective Lindblad coherence times during CNOT gates and finding a consistent $2\unicode{x2013}3{\times }$ shorter $T_2$ time than reported for idle qubits. Thus, the interplay of the dynamics of a simulation with the noise processes that are active can strongly influence the overall fidelity decay rate.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY

Hardware Fuzzing with An Emulator

Bugs in digital logic have led to some significant security vulnerabilities. Hardware bugs are particularly troublesome since they cannot be easily patched. Additionally, if the bug is in the root of trust, all trust built upon it can be vulnerable. Traditional testing either require a deep knowledge of the system, creative attack vectors and lots of human interaction. This is not scalable as there are very few engineers that can wear the hat of a designer, a verification engineer, and a cybersecurity expert. Hardware fuzzing is a relatively new research area in dynamic hardware testing. It has proven to be an effective method for discovering bugs, unexpected behaviors, and security vulnerabilities in software. While hardware fuzzing is new to the hardware domain, it has a strong track record in software testing. Fuzzing is a testing technique that randomly mutates the input data to uncover bugs or vulnerabilities in the design. It is especially good at finding corner cases that test engineers can not envision. Another advantage over other dynamic testing techniques is that, if done well, deep knowledge of the design is not required. Additionally, fuzzing scales well. If the system is set up correctly, it can run unsupervised for weeks if necessary. In this work, we propose using hardware fuzzing to improve the input vector generation for an information flow tracking tool. To get reasonable throughput of test vectors, an emulator is targeted as the execution platform. Efficient emulator execution has some specific requirements.

42 ENGINEERING

Characterizing Defects Inside Hexagonal Boron Nitride Using Random Telegraph Signals in van der Waals 2D Transistors

Single-crystal hexagonal boron nitride (hBN) is used extensively in many two-dimensional electronic and quantum devices, where defects significantly impact performance. Therefore, characterizing and engineering hBN defects are crucial for advancing these technologies. Here, we examine the capture and emission dynamics of defects in hBN by utilizing low-frequency noise (LFN) spectroscopy in hBN-encapsulated and graphene-contacted MoS 2 field-effect transistors (FETs). The low disorder of this heterostructure allows the detection of random telegraph signals (RTS) in large device dimensions of 100 μm 2 at cryogenic temperatures. Analysis of gate bias- and temperature-dependent LFN data indicate that RTS originates from a single trap species within hBN. By performing multi-space density functional theory (MS-DFT) calculations on a gated defective hBN/MoS 2 heterostructure model, we assign substitutional carbon atoms in boron sites as the atomistic origin of RTS. This study demonstrates the utility of LFN spectroscopy combined with MS-DFT analysis on a low-disorder all-vdW FET as a powerful means for characterizing the atomistic defects in single-crystal hBN.

77 NANOSCIENCE AND NANOTECHNOLOGY

Evaluating ecosystem water use efficiency under drought stress: a case study of the Helan Mountain region, northwest China

Context Water use efficiency (WUE) is a fundamental ecological indicator links carbon assimilation and water loss in terrestrial ecosystems. Understanding its responses to drought stress is essential for adaptive ecosystem management, particularly in climate-sensitive mountain landscapes. Objectives This study aimed to investigate drought-driven variations in WUE across major vegetation types in the Helan Mountain region of Northwest China. Specifically, we sought to identify dominant ecological drivers of WUE variability and to disentangle their relative importance and causal pathways. Methods We quantified WUE using the Moderate Resolution Imaging Spectroradiometer (MODIS) products and the Drought Severity Index (DSI) data from 2001 to 2020. To examine WUE – drought relationships across contrasting vegetation types, we employed a spatially explicit analytical framework integrating Random Forest (RF) modeling, partial correlation analysis, and structural equation modeling (SEM). Results Regional WUE exhibited relatively stable interannual dynamics, yet pronounced spatial heterogeneity that was strongly modulated by drought conditions. Vegetation properties, particularly Leaf Area Index (LAI) and Normalized Difference Vegetation Index (NDVI), emerged as the dominant determinants of WUE, with NDVI alone explaining over 20% of its spatial variance in forest and grassland during non-drought periods. SEM analyses revealed that climate forcing influenced WUE mainly through indirect pathways mediated by soil moisture availability and vegetation structural dynamics, rather than through direct climatic controls. Among all regulating factors, LAI acted as the central control node governing ecosystem carbon–water coupling. In contrast, short-term climatic stress, especially atmospheric demand and drought duration, exerted weak or negative direct effects on WUE. Ecosystem-specific responses were observed, with croplands mainly regulated by soil water availability, whereas forests and grasslands showed more sensitive to atmospheric drought stress. Together, these results reveal a hierarchical control framework where soil–vegetation interactions mediate climate impacts on WUE, driving strong spatial heterogeneity in drought responses across mountain landscapes. Conclusions Our findings highlight the pivotal role of indirect drought effects mediated by vegetation and soil processes in shaping ecosystem WUE. The identified soil–vegetation–climate regulatory hierarchy provides mechanistic insight into landscape–scale drought sensitivity and supports integrated modeling approaches for evaluating ecosystem resilience and sustainable management in arid mountain regions.

China

A careful examination of closure models in Euler–Lagrange Simulations of compressible multiphase flow in a planar shock particle curtain problem

In this work we present a comprehensive investigation of state-of-the-art closure models employed to represent interphase momentum, thermal, and work exchange between the gas and particulate phases for Euler–Lagrange (EL) simulations in shock-driven flows. A complete list of closures for the force, torque, heat transfer, and work exchange models is provided. In particular, the present work includes a stochastic closure for the particle-to-particle variation in the quasi-steady force and a deterministic closure for particle-to-particle variation in the added mass force in an EL framework. These variations arise due to the presence of neighboring particles and particle–particle interactions. To investigate the importance of each closure term, we carry out fully three-dimensional simulations for a planar shock propagating over a random bed of inert particles. The primary goal is to evaluate the role of each closure term on the gas dynamic features (such as transmitted and reflected shock locations) and particle curtain features (such as upstream and downstream curtain locations). To this end, thirteen cases are considered, with each case progressively including a closure model with the goal to identify and quantify its contribution to the simulated dynamics. We show that the volume fraction dependence of the mean force models plays an important role in generating wave-like instabilities that lead to concentration bands. In addition, fluctuations in quasi-steady and added mass forces primarily decrease the internal instabilities that tend to enhance local volume fraction variations. Particle rotation is primarily due to inter-particle collisions, is generally weak, and does not play an important role in the translational dynamics for the present configuration. Inter-phase heat transfer has a strong effect on gas phase temperature, slows down the transmitted and reflected shocks, and decreases the width of the curtain. Furthermore, the absence of a work-coupling model fails to conserve the total energy, greatly under-predicts the gas temperature which in turn affects the particle dynamics.

Compressible flow

Sequence Programmable Order–Disorder Transitions in Supramolecular Assembly of Peptide Nanofibers

Protein–protein interactions determine the assembly of complexes that are responsible for numerous key biological processes. The assembly of many natural protein complexes is mediated by post-translational structural changes and environmental stimuli. In this study, we show that incorporation of adjacent lysine residues results in the pH-tunable stability of peptide secondary structure and assembly, allowing for the incorporation of complementary order-inducing motifs. The strategic placement of cysteine pairs in the same peptide sequence results in redox-dependent disulfide staple formation, inducing a transition from random coil to β-sheet conformation and subsequent supramolecular nanofiber assembly from otherwise disordered peptide monomers. Spectroscopic, imaging, molecular dynamics, and kinetic studies highlight the critical role of sequence motif location, oligomerization, and the competitive interplay between intra- and interpeptide disulfide bonding in determining assembly outcomes. We extend this approach to demonstrate phosphorylation-dependent assembly from the design of the same parent peptide sequence, suggesting a general approach to the design of diverse stimulus-responsive peptide sequences for supramolecular assembly. Furthermore, these findings also provide a framework for investigating sequence-dependent pathways in amyloid fiber formation with potential implications for neurodegenerative disease research.

Disulfides

Limits on the evolutionary rates of biological traits

Abstract This paper focuses on the maximum speed at which biological evolution can occur. I derive inequalities that limit the rate of evolutionary processes driven by natural selection, mutations, or genetic drift. These rate limits link the variability in a population to evolutionary rates. In particular, high variances in the fitness of a population and of a quantitative trait allow for fast changes in the trait’s average. In contrast, low variability makes a trait less susceptible to random changes due to genetic drift. The results in this article generalize Fisher’s fundamental theorem of natural selection to dynamics that allow for mutations and genetic drift, via trade-off relations that constrain the evolutionary rates of arbitrary traits. The rate limits can be used to probe questions in various evolutionary biology and ecology settings. They apply, for instance, to trait dynamics within or across species or to the evolution of bacteria strains. They apply to any quantitative trait, e.g., from species’ weights to the lengths of DNA strands.

59 BASIC BIOLOGICAL SCIENCES

Limits on the Evolutionary Rates of Biological Traits

This paper focuses on the maximum speed at which biological evolution can occur. I derive inequalities that limit the rate of evolutionary processes driven by natural selection, mutations, or genetic drift. These rate limits link the variability in a population to evolutionary rates. In particular, high variances in the fitness of a population and of a quantitative trait allow for fast changes in the trait’s average. In contrast, low variability makes a trait less susceptible to random changes due to genetic drift. The results in this article generalize Fisher’s fundamental theorem of natural selection to dynamics that allow for mutations and genetic drift, via trade-of relations that constrain the evolutionary rates of arbitrary traits. The rate limits can be used to probe questions in various evolutionary biology and ecology settings. They apply, for instance, to trait dynamics within or across species or to the evolution of bacteria strains. They apply to any quantitative trait, e.g., from species’ weights to the lengths of DNA strands.

59 BASIC BIOLOGICAL SCIENCES

AI-Assisted Conceptual Development of a Pre-Geometric Cosmological Model - An Exercise in AI-Assisted Conceptual Framework Generation, Paper I: Foundations and Replication Dynamics

We develop a pre-geometric cosmological framework in which existence is identified with a finite amount of unstructured energy possessing vibration as its only intrinsic property. This vibrational substrate occupies an open, bounded spectral interval $(\omega_{\min},\omega_{\max})$, ensuring finiteness of total energy and excluding infinitely stable configurations. The substrate evolves under two fundamental and competing tendencies---excitation, which amplifies coherence, and randomization, which scrambles it. Their balance produces a metastable unstructured regime in which rare fluctuations may form long-lived self-consistent spectral configurations. Because the substrate is finite and subject to competing order--disorder dynamics, no coherent configuration can be perpetually stable. We show that the only mechanism capable of sustaining long-lived organization is a replication instability: a coherent unit may reproduce into multiple offspring according to a general $1\!\to n$ rule. Replication consumes energy from the finite substrate, breaks the metastable symmetry, and induces a discrete notion of event time through the replication tick $\Delta\tau$. Temporal succession is defined through correlation ordering of spectral microstates, producing an intrinsic pre-causal structure. The compactness of the spectral domain imposes minimal and maximal timescales, bounds the internal coherence of emergent units, and limits their proliferation. These spectral constraints serve as precursors for the emergence of geometry, adjacency, and a limiting propagation speed, developed in subsequent papers of this series. Paper I provides the foundational axioms (PG1--PG9) governing the spectral substrate, its metastable dynamics, the formation of coherent units, and the necessity of replication, establishing a fully pre-geometric stage from which causal and geometric structure naturally emerge.

79 ASTRONOMY AND ASTROPHYSICS

Semicoherent symmetric quantum processes: Theory and applications

Discovering pragmatic and efficient approaches to construct ε-approximations of quantum operators such as real (imaginary) time-evolution propagators in terms of the basic quantum operations (gates) is challenging. Prior ε-approximations are invaluable, in that they enable the compilation of classical and quantum algorithm modeling of, e.g., dynamical and thermodynamic quantum properties. In parallel, symmetries are powerful tools concisely describing the fundamental laws of nature; the symmetric underpinnings of physical laws have consistently provided profound insights and substantially increased predictive power. In this work, we consider the interplay between the ε-approximate processes and the exact symmetries in a semicoherent context—where measurements occur at each logical clock cycle. Here we draw inspiration from Pascual Jordan's groundbreaking formulation of nonassociative, but commutative, symmetric algebraic form. Our symmetrized formalism is then applied in various domains such as quantum random walks, real-time evolutions, variational algorithm ansatzes, and efficient entanglement verification. Our work paves the way for a deeper understanding and greater appreciation of how symmetries can be used to control quantum dynamics in settings where coherence is a limited resource.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC

Efficient Measurement-Driven Eigenenergy Estimation with Classical Shadows

Quantum algorithms exploiting real-time evolution under a target Hamiltonian have demonstrated remarkable efficiency in extracting key spectral information. However, the broader potential of these methods, particularly beyond ground-state calculations, is underexplored. In this work, we introduce the framework of multiobservable dynamic mode decomposition (MODMD), which combines the observable dynamic mode decomposition (DMD), a measurement-driven eigensolver tailored for near-term implementation, with classical shadow tomography. MODMD leverages random scrambling in the classical shadow technique to construct, with exponentially reduced resource requirements, a signal subspace that encodes rich spectral information. Notably, we replace typical Hadamard-test circuits with a protocol designed to predict low-rank observables, thereby broadening the use of classical shadow tomography for predicting many low-rank observables. We establish theoretical guarantees on the spectral approximation from MODMD, taking into account distinct sources of error. In the ideal case, we prove that the spectral error scales as exp (−Δ⁢𝐸⁢𝑡 max ), where Δ⁢𝐸 is the Hamiltonian spectral gap and 𝑡 max is the maximal simulation time. This analysis provides a rigorous justification of the rapid convergence observed across simulations. To demonstrate the utility of our framework, we consider its application to fundamental tasks, such as determining the low-lying, i.e., ground or excited, energies of representative many-body systems. Our work paves the path for efficient designs of measurement-driven algorithms on near-term and early fault-tolerant quantum devices.

quantum algorithms & computation

Correlated Displacement of Dynamic Elastic Dipoles Produces Nonclassical Electrostriction in Zr-Doped Ceria

By combining experimental data with density functional theory-based ab initio molecular dynamics modeling, this work provides evidence that nonclassical electrostriction in isovalent Zr-doped ceria is due to the correlated anharmonic motion of dynamic elastic dipoles associated with multiple [ZrO 8 ]-local bonding units with a high Zr concentration (Zr 0.1 Ce 0.9 O 2 ). Introduction of 0.5 mol % trivalent or divalent codopants (Sc, Yb, La, or Ca) reduces the longitudinal electrostriction strain coefficient by more than a factor of 10, produces a 3-fold decrease in the relative dielectric permittivity, and increases the elastic modulus. Since these changes depend neither on the radius nor on the valency of the codopant, we conclude that the responsible species are charge-compensating oxygen vacancies (VO). For trivalent dopants (Do 0.005 Zr 0.1 Ce 0.895 O 1.9975 ), oxygen vacancies are present at a concentration ratio 1:40 with respect to Zr, giving, for random distribution, a characteristic interaction distance of ≤2.3 unit cells (1.2 nm). Oxygen vacancies participate in [ZrO 7 -V O ] local bonding units, disrupting the correlated dynamic displacements of the connected [ZrO 8 ]-local bonding units. Finally, such correlated motion of dynamic elastic dipoles may also explain the exponential increase in the longitudinal electrostriction strain coefficient with an increase in Zr concentration to <0.2 mole fraction and must be taken into account for further development of nonclassical electrostrictors based on Zr-doped ceria.

36 MATERIALS SCIENCE

Initial position optimization in molecular dynamics simulations for a Coulomb system

A new algorithm for molecular dynamics (MD) simulations is developed to optimize plasma particle distributions at given initial temperatures. By combining velocity scaling and reassignment, the method effectively eliminates the initial rise and oscillation in temperatures observed with randomly distributed positions. These rises and oscillations are undesired numerical artifacts observed in conventional plasma MD simulations, arising from unoptimized particle positions. The algorithm demonstrates temperature relaxation without initial rises or oscillations, as well as precise flow velocity relaxation, enabling accurate measurement of relaxation times. The code is accelerated using graphics processing units for parallel processing, enhancing the study of plasma dynamics. The proposed method for distributing physically valid particles in MD simulations enables accurate studies of intrinsic collision processes in plasmas, including the dynamics of strongly coupled plasmas, plasma–wave interactions, and transport phenomena in magnetized plasmas. The paper concludes with a discussion of potential applications and future enhancements to the algorithm.

Jo, Jawon (ORCID:0009000924193285)

Operator dynamics in Floquet many-body systems

We study operator dynamics in many-body quantum systems, focusing on generic features of systems that are ergodic, spatially extended, and lack conserved densities. Quantum circuits of various types provide simple models for such systems. We focus on Floquet quantum circuits, comparing their behavior with what has been found previously for circuits that are random in time. Floquet circuits, which have discrete time-translation symmetry, represent an intermediate case between circuits that are random in time and lack any symmetry, and systems with a time-independent Hamiltonian and continuous time-translation invariance. By making this comparison, one of our aims is to identify signatures of time-translation symmetry in Floquet operator dynamics. To characterize behavior we examine a variety of quantities in solvable models and numerically: operator autocorrelation functions; the partial spectral form factor; the out-of-time-order correlator (OTOC); and the paths in operator space that make the dominant contributions to the ensemble-averaged autocorrelation functions. Our most striking result is that ensemble-averaged autocorrelation functions show behavior that is distinctively different in Floquet systems compared to systems in which successive time-steps are independent. Specifically, while average autocorrelation functions decay on a microscopic timescale for circuits that are random in time, in Floquet systems they have a late-time tail with a duration that grows parametrically with the size of the operator support. In the simplest models this tail is separated from the initial decay by a minimum, so that the average autocorrelation function has an intermediate-time peak. The existence of these tails provides a way to understand deviations of the spectral form factor from random matrix behavior at times shorter than the Thouless time. In contrast to this feature in autocorrelation functions, we find no new aspects to the behavior of OTOCs for Floquet models compared to random-in-time circuits. We show that this difference between averaged autocorrelation functions and OTOCs can be understood in terms of the paths in operator space that contribute to the two quantities: paths for the former retain a limited support at late times, while paths for the latter are dominated by operator spreading. Published by the American Physical Society 2025

Yoshimura, Takato (ORCID:0000000309159846)