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Fuzzy permutation time irreversibility for nonequilibrium analysis of complex system arxiv.org/abs/2506.08058

Fuzzy permutation time irreversibility for nonequilibrium analysis of complex system

Permutation time irreversibility is an important method to quantify nonequilibrium characteristics of complex systems; however, ordinal pattern is a coarse-graining alternative of temporal structure and cannot accurately represent detailed structural information. This study aims to propose a fuzzy permutation time irreversibility (fpTIR) by measuring the difference between vector elements based on a negative exponential function. The amplitude permutation of vector is constructed and its membership degree is calculated; then, the difference in probability distribution between the forward and backward sequences is measured for fpTIR. To compare and measure the system's complexity, the Shannon entropy is calculated as the average amount of information in the fuzzy permutation probability distribution, i.e., fuzzy permutation entropy (fPEn). According to the surrogate theory, mode series are generated using logistic, Henon, and first-order autoregressive systems to verify the fpTIR, which is then used to analyze the heartbeats of patients with congestive heart failure and healthy elderly and young participants from the PhysioNet database. Results suggest that the fpTIR effectively measures the system's nonequilibrium characteristics, thus improving the accuracy of heartbeat analysis. However, in analyzing probability distributions, the fpTIR and fPEn exhibit discrepancies in the chaotic series and even opposite results in the heartbeats, wherein the results of fpTIR are consistent with the theory of complexity loss in aging and disease. Overall, the fpTIR accurately characterizes the structure of the sequences and enhances the accuracy of the nonequilibrium analysis of complex systems, providing a theoretical basis for exploring complex systems from the perspectives of nonequilibrium dynamics and entropy complexity.

arXiv.org

Nonlinear input-output analysis of transitional shear flows using small-signal finite-gain $\mathcal{L}_p$ stability arxiv.org/abs/2506.08129

Nonlinear input-output analysis of transitional shear flows using small-signal finite-gain $\mathcal{L}_p$ stability

Input-output analysis has been widely used to predict the transition to turbulence in wall-bounded shear flows, but it typically does not capture the full nonlinear effects involved. This work employs the Small-Signal Finite-Gain (SSFG) Lp stability theorem to assess nonlinear input-output amplification and demonstrates its applicability using a nine-mode shear flow model with a random body force. Our analysis employs Linear Matrix Inequalities (LMI) and Sum-of-Squares (SOS) as the primary tools to search for a quadratic Lyapunov function of an unforced nonlinear system certifying the SSFG Lp stability of a nonlinear input-output system. The predicted nonlinear input-output Lp gain (amplification) is consistent with numerical simulations; the Lp norm of the output from numerical simulations remains bounded by the theoretical prediction from the SSFG Lp stability theorem, with the gap between simulated and theoretical bounds narrowing as p approaches infinity. The input-output gain obtained from the nonlinear SSFG Lp stability theorem is higher than the linear Lp gain, which suggests that nonlinearity can significantly amplify small disturbances. The SSFG Lp stability theorem requires the input forcing to be smaller than a permissible forcing amplitude to maintain finite input-output gain, which is an inherently nonlinear behavior that cannot be predicted by linear input-output analysis. We also identify such permissible forcing amplitude using numerical simulations and bisection search, where below such forcing amplitude, the output norm at any time will be lower than a given threshold value. The permissible forcing amplitude identified from the SSFG Lp stability theorem is conservative but also consistent with that obtained by numerical simulations and bisection search.

arXiv.org

Fabry-Perot-Insensitive Edge Coupling for Robust PIC Characterization arxiv.org/abs/2506.08155

Fabry-Perot-Insensitive Edge Coupling for Robust PIC Characterization

In this work, we investigate the impact of Fabry-Perot (FP) cavities formed between a fiber array and a silicon chip during edge-coupled testing of photonic integrated circuits (PICs). Our results show that subwavelength variations in the distance between the fiber array and the device under test induce coupling efficiency modulations of several tenths of a decibel - challenging current alignment precision and undermining measurement repeatability in wafer-level probing. To address these FP-induced fluctuations, we introduce a complementary dual-measurement technique that shifts the chip-fiber separation by a quarter wavelength, thereby generating phase-opposite modulation artifacts that cancel upon averaging. This approach allows a higher tolerance in probe-to-PIC positioning by substantially eliminating the FP modulation. We also demonstrate how it can be leveraged to enhance repeatability and accurate positioning during alignment, reducing the insertion loss variability between multiple measurements from 0.34 to 0.04 dB. Such precision is essential for emerging applications like quantum photonics, silicon photonic sensors, and high-bandwidth optical interconnects where measurement accuracy directly impacts device performance characterization. Ultimately, our method offers a robust and accurate solution for high-throughput PIC characterization without requiring index-matching gel, which is impractical for wafer-level testing.

arXiv.org

Optical tweezers as a tool for quantitative imaging arxiv.org/abs/2506.08186

Optical tweezers as a tool for quantitative imaging

Optical tweezers equipped with position detection allow for application of piconewton-scale forces and high-temporal-resolution measurements of nanometer-scale motion. While typically used for trapping microscopic objects, the optical tweezer detection pathway can also be used for a microscopy technique sensitive to nanometer-sized structures. Optical tweezers most commonly use back-focal-plane detection to determine the position of the trapped object. This technique involves analyzing the interference pattern between scattered and unscattered light. Despite the reliance on interference, we show that an image of an extended object can be understood as a sum of the images of individual point-like particles that make up the object. This allows for optical tweezers with back-focal-plane detection to be used as an imaging tool capable of determining the mass distribution of scanned structures. Furthermore, the sample-orientation-dependent detector response allows for a unique method of background subtraction. We demonstrate the quantitative imaging capabilities of optical tweezer microscopy by determining the size distributions multiple nearby particles and measuring the changing diameter of collagen fibrils. The background subtraction technique is demonstrated by imaging surface-bound microtubules with a strong background from protein aggregate co-adsorption. Optical tweezer microscopy allows for quantitative imaging of objects far from the coverslip surface. This makes it an excellent tool for studying the link between the structure and mechanics of microscopic systems.

arXiv.org

ChemGraph: An Agentic Framework for Computational Chemistry Workflows arxiv.org/abs/2506.06363

ChemGraph: An Agentic Framework for Computational Chemistry Workflows

Atomistic simulations are essential tools in chemistry and materials science, accelerating the discovery of novel catalysts, energy storage materials, and pharmaceuticals. However, running these simulations remains challenging due to the wide range of computational methods, diverse software ecosystems, and the need for expert knowledge and manual effort for the setup, execution, and validation stages. In this work, we present ChemGraph, an agentic framework powered by artificial intelligence and state-of-the-art simulation tools to streamline and automate computational chemistry and materials science workflows. ChemGraph leverages graph neural network-based foundation models for accurate yet computationally efficient calculations and large language models (LLMs) for natural language understanding, task planning, and scientific reasoning to provide an intuitive and interactive interface. Users can perform tasks such as molecular structure generation, single-point energy, geometry optimization, vibrational analysis, and thermochemistry calculations with methods ranging from tight-binding and machine learning interatomic potentials to density functional theory or wave function theory-based methods. We evaluate ChemGraph across 13 benchmark tasks and demonstrate that smaller LLMs (GPT-4o-mini, Claude-3.5-haiku, Qwen2.5-14B) perform well on simple workflows, while more complex tasks benefit from using larger models like GPT-4o. Importantly, we show that decomposing complex tasks into smaller subtasks through a multi-agent framework enables smaller LLM models to match or exceed GPT-4o's performance in specific scenarios.

arXiv.org

Light-Matter Entanglement in Real-Time Nuclear-Electronic Orbital Polariton Dynamics arxiv.org/abs/2506.06490

Light-Matter Entanglement in Real-Time Nuclear-Electronic Orbital Polariton Dynamics

Molecular polaritons are hybrid light-matter states that enable the exploration of potential cavity-modified chemistry. The development of dynamical, first-principles approaches for simulating molecular polaritons is important for understanding their origins and properties. Herein, we present a hierarchy of first-principles methods to simulate the real-time dynamics of molecular polaritons in the strong coupling regime. These methods are based on real-time time-dependent density functional theory (RT-TDDFT) and the corresponding real-time nuclear-electronic orbital (RT-NEO) approach, in which specified nuclei are treated quantum mechanically on the same level as the electrons. The hierarchy spans semiclassical, mean-field-quantum, and full-quantum approaches to simulate polariton dynamics under both electronic strong coupling and vibrational strong coupling. In the semiclassical approaches, the cavity mode is treated classically, whereas in the full-quantum approaches, the cavity mode is treated quantum mechanically with propagation of a joint molecule-mode density matrix. The semiclassical and full-quantum approaches produce virtually identical Rabi splittings and polariton peak locations for the systems studied. However, the full-quantum approaches allow exploration of molecule-mode quantum entanglement in the real-time dynamics. Although the degree of light-matter entanglement is relatively small in the systems considered, the oscillations of the von Neumann entropy reveal an entanglement Rabi splitting that differs from the Rabi splitting computed from the time-dependent dipole moment. These results suggest that a classical treatment of the cavity mode may provide an excellent description of polariton dynamics for macroscopic observables such as the Rabi splitting, but novel physics may be detectable by considering molecule-mode entanglement.

arXiv.org

On the three laws of earthquake physics arxiv.org/abs/2506.06504

On the three laws of earthquake physics

The paper provides a synoptic overview of a series of works carried out by a group of researchers at the Institute of Physics of the Earth RAS with the aim of finding new approaches to the problems of earthquake physics. The fundamental laws of Omori, Gutenberg-Richter and Bath have served as a constant support and reference point in the course of many years of research. The concept of the tectonic earthquake triad as a natural trinity of foreshocks, main shocks and aftershocks is used in the article to organise the thematic material. A classification of main shocks into six types of triads found in experience is given. The parameters appearing in the three laws for different types of triads are given. The axiomatic theory of the evolution of aftershocks is outlined. The concepts of source deactivation, Omori epoch and source bifurcation are introduced, and the notion of the proper time of unsteady lithospheric processes is introduced. Convergence of foreshocks and divergence of aftershocks are mentioned. The general conclusion is that the Omori, Gutenberg-Richter and Bath laws are reliable tools in the experimental and theoretical study of earthquakes. The laws have a depth of content that has been demonstrated by the ability to enrich the original formulations of the discoverers with interesting and important additional statements.

arXiv.org

Nearest neighbor permutation entropy detects phase transitions in complex high-pressure systems arxiv.org/abs/2506.06516

Nearest neighbor permutation entropy detects phase transitions in complex high-pressure systems

Understanding the high-pressure phase behavior of carbon dioxide-hydrocarbon mixtures is of considerable interest owing to their wide range of applications. Under certain conditions, these systems are not amenable to direct visual monitoring, and experimentalists often rely on spectrophotometric data to infer phase behavior. Consequently, developing computationally efficient and robust methods to leverage such data is crucial. Here, we combine nearest neighbor permutation entropy, computed directly from in situ near-infrared absorbance spectra acquired during depressurization trials of mixtures of carbon dioxide and a distilled petroleum fraction, with an anomaly detection approach to identify phase transitions. We show that changes in nearest neighbor entropy effectively signal transitions from initially homogeneous mixtures to two-phase equilibria, thereby enabling accurate out-of-sample online predictions of transition pressures. Our approach requires minimum data preprocessing, no specialized detection techniques or visual inspection of the spectra, and is sufficiently general to be adapted for studying phase behavior in other high-pressure systems monitored via spectrophotometry.

arXiv.org
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