Materials Science · Cross-listed from physics.comp-ph
Additive general integral equations in thermoelastic micromechanics of composites
Valeriy A. Buryachenko
This work presents an enhanced Computational Analytical Micromechanics (CAM) framework for the analysis of linear thermoelastic composite materials (CMs) with random microstructure. The proposed approach is grounded in an exact Additive General Integral Equation (AGIE), specifically formulated for compactly supported loading, including both body forces and localized thermal changes (such as those from
laser heating). New general integral equations (GIEs) for arbitrary mechanical and thermal loading are proposed. A unified iterative solution strategy is developed for the static AGIE, applicable to CMs with both perfectly and imperfectly bonded interfaces, where the compact support of loading is introduced as a new fundamental training parameter. Central to this methodology is a generalized Representative Volume Element (RVE) concept, which extends Hill classical definition. The resulting RVE is not predefined geometrically, but rather emerges from the characteristic scale of the localized loading, effectively reducing the analysis of an infinite, randomly heterogeneous medium to a finite, data-driven domain. This generalized RVE approach enables automatic exclusion of unrepresentative subsets of effective parameters, while inherently eliminating boundary effects, edge artifacts, and finite size limitations. Moreover, the AGIE-based CAM framework is naturally compatible with machine learning (ML) and neural network (NN) architectures, facilitating the construction of accurate and physically informed surrogate nonlocal operators.
Read the full abstract ▾
Materials Science · Cross-listed from physics.comp-ph
New RVE concept in thermoelasticity of periodic composites subjected to compact support loading
V. A. Buryachenko
This paper introduces an advanced Computational Analytical Micromechanics (CAM) framework for linear thermoelastic composites (CMs) with periodic microstructures. The approach is based on an exact new Additive General Integral Equation (AGIE), formulated for compactly supported loading conditions, such as body forces and localized thermal effects (for example
laser heating). In addition, new general integral equations (GIEs) are established for arbitrary mechanical and thermal loading. A unified iterative scheme is developed for solving the static AGIEs, where the compact support of loading serves as a new fundamental training parameter. At the core of the methodology lies a generalized Representative Volume Element (RVE) concept that extends Hill classical definition of the RVE. Unlike conventional RVEs, this generalized RVE is not fixed geometrically but emerges naturally from the characteristic scale of localized loading, thereby reducing the analysis of an infinite periodic medium to a finite, data-driven domain. This formulation automatically filters out nonrepresentative subsets of effective parameters while eliminating boundary effects, edge artifacts, and finite-size sample dependencies. Furthermore, the AGIE-based CAM framework integrates seamlessly with machine learning (ML) and neural network (NN) architectures, supporting the development of accurate, physics-informed surrogate nonlocal operators.
Read the full abstract ▾
Materials Science · Cross-listed from physics.app-ph
Carbogels for sustainable and scalable thermoelectric applications
Shoeb Athar, Jeremy Guazzagaloppa, Fabrice Boyrie et al. (+2 more)
Thermoelectric generators (TEGs) based on commercially used thermal super-insulating materials can facilitate sustainable and large-scale ambient waste heat recovery while bequeathing an added economic and environmental value to thermal insulations in industry. This requires the optimization of the thermoelectric (TE) properties through electrical functionalization of such materials. Moreover, the associated engineering challenges of assembling TEG modules must be overcome. Herein, we propose using super-insulating Resorcinol-formaldehyde (RF) carbogels for scalable and sustainable TE applications through their electrical functionalization. Using a combination of a pyrolysis process and carbon fibers insertion, we achieved an increment by 12 orders of magnitude in electrical conductivity as well as ZT whilst retaining their intrinsic ultralow thermal conductivity (<50 mW/mK). A TE module in the form of a thermoelectric
vacuum insulation panel (TVIP), was then fabricated using only a p-type material, to demonstrate a proof-of-concept self-powered WiFi-based
vacuum-failure detection application in confined spaces in automobiles or aeronautics. Finally, by extrapolating the optimized output power and with a CAD-assisted assembly of a large TEG module (1000 cm2), the potential of scalable low-grade waste heat recovery is discussed.
Read the full abstract ▾
All authors Shoeb Athar, Jeremy Guazzagaloppa, Fabrice Boyrie, Cedric Huillet, Philippe Jund
Statistical Mechanics
Nonreciprocal Blume-Capel Model with Antisymmetric Single-Ion Anisotropies
Arjun R, Pratyush Prakash Patra and A. V. Anil Kumar
We investigate the interplay between nonreciprocal interactions and chemical-potential imbalance in a two-species nonreciprocal Blume-Capel model. Combining a systematic mean-field bifurcation analysis with large-scale Monte Carlo simulations in two and three dimensions, we map the model's dynamical regimes and transitions. Mean-field theory predicts a rich phase structure – disorder, a time-dependent 'swap' (limit-cycle) phase, and static ordered states – separated by
Hopf, saddle-node on invariant circle, saddle-node of limit cycles, pitchfork and saddle-node bifurcations. In two dimensions, Monte Carlo simulations reveal that spiral defects destabilise global swapping and, unless vacancies are strongly favoured, destroy long-range order. Crucially, a finite single-ion anisotropy $\Delta_\alpha = - \Delta_\beta$ promotes vacancy occupation in the $\alpha$ species and suppresses nonreciprocal dynamics, thereby restoring a robust static ordered phase. Finite-size scaling of susceptibility and Binder cumulants places the disorder to static transition firmly in the 2D Ising universality class. Moreover, within the static ordered phase, we observe a crossover that sharpens into a line of first-order phase transitions; these two regimes are separated by a critical point, analogous to the termination of the
liquid-gas coexistence curve. In three dimensions, simulations largely mirror mean-field expectations, though swap to static ordering occurs indirectly via a disordered regime. Our results demonstrate that vacancy energetics provide a simple, experimentally relevant control knob that stabilises
equilibrium-like order in nonreciprocal systems and that defects can generate novel critical behaviour.
Read the full abstract ▾
Soft Condensed Matter
Effect of the repulsion between twin granular impactors on crater's aspect ratio: preliminary findings
P. Altshuler, R. Pupo-Santos, A. Rivera et al. (+1 more)
We study the role of repulsive granular interactions between identical intruders as they impact a granular bed. We demonstrate experimentally that repulsion does have a measurable effect in the aspect ratio of binary craters. Furthermore, we show that the protocol followed for the preparation of the granular bed plays a crucial role in the output of table-top experiments on doublet craters.
Read the full abstract ▾
All authors P. Altshuler, R. Pupo-Santos, A. Rivera, E. Altshuler
Materials Science
Field-Selective Adsorption of Saccharin on Nickel: Mechanistic DFT Insights into Solvation, Protonation, and Coating Morphology
Aylar G. M. Ghashghaei, Mahboubeh Khorrami and Mohammad Ebrahim Bahrololoom
The molecular mechanisms by which organic additives such as saccharin control microstructure in nickel electrodeposition remain inadequately understood, particularly the role of the intense interfacial electric field. This study employs density functional theory (DFT) calculations to elucidate the field dependent adsorption behavior of neutral saccharin and its deprotonated anion (saccharinate) on nickel. By employing the B3LYP functional and implicit solvent models, the field dependent adsorption energetics, frontier orbitals and electrostatic potentials are calculated on a nickel surface. Key findings reveal that while saccharinate dominates in bulk plating baths, its strong solvation shell impedes surface adsorption. In contrast, neutral saccharin exhibits energetically favorable adsorption via sulfonyl oxygen or aromatic $\pi$-face interactions, with specific orientations further stabilized by the interfacial field.This selective adsorption at growth sites rationalizes saccharin's role in inhibiting rapid crystallization, promoting grain refinement, and producing bright, level deposits.The results directly link field-modulated molecular stereochemistry to macroscopic coating properties, providing a mechanistic foundation for the rational design of electroplating additives beyond empirical approaches.
Read the full abstract ▾
Soft Condensed Matter
Diversity of critical phenomena in the ordered phase of polar active fluids
Patrick Jentsch and Chiu Fan Lee
We present a comprehensive analytical linear stability analysis of the Toner-Tu model for polar active fluids in the ordered phase. Our results provide exact instability criteria and demonstrate that all generic hydrodynamic instabilities fall into two fundamental categories, distinguished by their scaling with the wavevector magnitude. By applying a general criticality condition, we show that each instability can give rise to a critical point by fine-tuning only two parameters. We identify four previously unreported critical points of the Toner-Tu model, two of which already display nonequilibrium critical behavior that extends beyond known universality classes at the linear level. We further construct explicit hydrodynamic models that realize each newly identified critical point, establishing their physical attainability and providing concrete targets for future renormalization-group analyses and microscopic model studies. Altogether, our framework offers a unified theoretical foundation and a practical roadmap for the systematic discovery of new universality classes in active matter.
Read the full abstract ▾
Strongly Correlated Electrons
Dynamical Spectral Function of the Kagome Quantum Spin Liquid
Jiahang Hu, Runze Chi, Yibin Guo et al. (+3 more)
Quantum spin liquids (QSLs) host exotic fractionalized
magnetic and gauge-field excitations whose microscopic origins and experimental verification remain frustratingly elusive. In the absence of static
magnetic order, the
spin excitation spectrum constitutes the crucial probe of QSL behavior, but its theoretical computation is a serious challenge. Here we employ state-of-the-art tensor-network methods to obtain the full dynamical spectral function of the $J_1$-$J_2$ kagome Heisenberg model and
benchmark our results by tracking their
evolution across the magnetically ordered and QSL phases. Reducing $|J_2|/J_1$ causes increasingly strong
spin-wave renormalization, flattening these modes then merging them into a continuum characteristic of deconfined spinons at all finite energies in the QSL. The low-energy continuum and the occurrence of gap closure at multiple high-
symmetry points identify this gapless QSL as the U(1) Dirac
spin liquid. These results establish a unified understanding of
spin excitations in highly frustrated
quantum magnets and provide clear spectral fingerprints for experimental detection in candidate kagome QSL materials.
Read the full abstract ▾
All authors Jiahang Hu, Runze Chi, Yibin Guo, B. Normand, Hai-Jun Liao, T. Xiang
Superconductivity
High Critical Temperature and Field Superconductivity in Nb$_{0.85}$X$_{0.15}$, (X = Ti, Zr, Hf) Alloys: Promising Candidates for Superconducting Devices
R. K. Kushwaha, S. Jangid, P. Mishra et al. (+2 more)
Niobium and its
alloys with early transition metals have been extensively studied for their excellent superconducting properties. They have high transition temperatures, strong upper critical fields, and high critical current densities, making them ideal for superconducting applications such as SQUIDs, MRI, NMR, particle accelerators, and
Qubits. Here we report a systematic investigation of as-cast Nb-rich
alloys, Nb$_{0.85}$X$_{0.15}$ (X = Ti, Zr, Hf), using magnetization, electrical transport, and specific heat measurements. They exhibit strong type-II bulk superconductivity with moderate superconducting transition temperatures and upper critical fields. The estimated
magnetic field-dependent critical current density lies in the range of 10$^5$–10$^6$~A/cm$^2$ across various temperatures, while the corresponding flux-pinning force density is on the order of GNm$^{-3}$, suggesting the potential of these materials for practical applications. Electronic-specific heat data reveal a strongly coupled, single, isotropic, nodeless superconducting gap. These Nb-rich
alloys, characterized by robust superconducting properties, hold significant potential for applications in superconducting device technologies.
Read the full abstract ▾
All authors R. K. Kushwaha, S. Jangid, P. Mishra, S. Sharma, R. P. Singh
Disordered Systems and Neural Networks · Cross-listed from quant-ph
Shuo Liu, Shao-Kai Jian and Shi-Xin Zhang
Noisy monitored
quantum circuits have emerged as a versatile and unifying framework connecting
quantum many-body physics,
quantum information, and
quantum computation. In this review, we provide a comprehensive overview of recent advances in understanding the dynamics of such
circuits, with an emphasis on their
entanglement structure, information-protection capabilities, and noise-induced phase transitions. A central theme is the mapping to classical statistical models, which reveals how
quantum noise reshapes dominant
spin configurations. This framework elucidates universal scaling behaviors, including the characteristic $q^{-1/3}$
entanglement scaling with noise probability $q$ and distinct timescales for information protection. We further highlight a broad range of constructions and applications inspired by noisy monitored
circuits, spanning variational
quantum algorithms, classical simulation methods, mixed-state phases of matter, and emerging approaches to
quantum error mitigation and
quantum error correction. These developments collectively establish noisy monitored
circuits as a powerful platform for probing and controlling
quantum dynamics in realistic, decohering environments.
Read the full abstract ▾
Strongly Correlated Electrons
A Systematic Convergent Sequence of Approximations (of Integral Equation Form) to the Solutions of the Hedin Equations
Garry Goldstein
In many ways the solution to the Hedin equations represents an exact solution to the many body problem. However, for most systems of practical interest, the solution to the Hedin equations is rendered nearly numerically intractable because the Hedin equations are of functional derivative form. Integral equations, on the other hand, are much more numerically tractable, than functional derivative equations, as they can often be solved iteratively. In this work we present a systematic set of integral equations (with no functional derivatives) - Hedin approximations I, II, III, IV etc. - whose solutions converge to the solutions of the exact Hedin equations. The Hedin approximations are well suited to iterative numerical solutions (which we also describe). Furthermore Hedin approximation I is just the GW approximation (as such this work may be viewed as a systematic improvement of the GW approximation). We present a systematic study of the Hedin equations for zero dimensional field theory (which, in particular, is a method to enumerate Feynman diagrams for field theories in arbitrary dimensions) and show better and better convergence to the solutions of the Hedin equations for higher and higher Hedin approximations, with Hedin approximations I, II and III being explicitly studied. We, in particular, show that the higher Hedin approximations capture more and and more Feynman diagrams for the self energy. We also show that already Hedin approximation II captures more diagrams than the state of the art diagrammatic vertex corrections approach. Furthermore Hedin approximation III is a near perfect match to the exact solutions of the Hedin equations, at least in the zero dimensional case, and enumerates a large number of Feynman diagrams.
Read the full abstract ▾
Strongly Correlated Electrons · Cross-listed from hep-th
Weibo Mao, Akihiro Miyata, Masahiro Nozaki et al. (+1 more)
In this paper, we investigate the time
evolution of
entanglement entropy and mutual information for the spatially-infinite systems where we act with a primary operator on the
vacuum state and then time-evolve it with the sequence of the Euclidean and Lorentzian time evolutions. Two-dimensional
holographic conformal field theories describe the systems under consideration in this paper. The Euclidean time
evolution is induced by the Rindler
Hamiltonian and behaves as the regulator that tames the divergence induced by the local operator, while the Lorentzian one is induced by the uniform
Hamiltonian. Under these time evolutions, we investigate the time ordering effect of the Rindler Euclidean and uniform Lorentzian time
evolution operators. Consequently, we find the remarkable differences between those time evolutions are induced by whether those are
unitary or non-
unitary. Especially, we find that the
unitary time
evolution induces the late-time logarithmic growth of the
entanglement entropy, while the non-
unitary time
evolution induces the late-time constant behavior. Furthermore, we investigate the dual
gravity of the systems under consideration. Especially, we investigate the
gravity duals of the systems with the insertion of the heavy primary operator and show that it is a black brane with a spacetime-dependent horizon.
Read the full abstract ▾
All authors Weibo Mao, Akihiro Miyata, Masahiro Nozaki, Farzad Omidi
Soft Condensed Matter
Peeling-Induced Rolling and Heterogeneous Adhesion in Blistered Films
Amit Kumar Pandey, Pei Ren-Sawyer, Sunghwan Jung et al. (+2 more)
Blisters, delaminated regions that form in multilayered structures under compressive stresses, are observed across a wide range of length scales, from two-dimensional materials to protective coatings and laminated composites. Far from being passive defects, such interfacial features have emerged as functional motifs for three-dimensional architectures and reconfigurable surfaces. Here we reveal an unusual peel response of a blistered thin film on a soft substrate. When peeled from one end, the advancing peel front triggers reattachment at the blister edge once a critical separation is reached, initiating spontaneous rolling of the film on the substrate. This peel-to-roll transition produces a sharp drop in the measured adhesion force, which then remains constant throughout the rolling phase. Using experiments, scaling analysis, and molecular dynamics simulations, we resolve the contact morphology at the transition and identify the contact length at which rolling initiates. We show that this length arises from interactions between the two contact edges and is independent of the work of adhesion. Once rolling begins, a dynamically imposed dwell time - defined by the rolling length and peel speed - translates contact history into spatial variations in adhesion force, thereby governing the magnitude of the force drop. Together, these results point to a new pathway for generating spatially tunable, heterogeneous adhesion from otherwise homogeneous interfaces.
Read the full abstract ▾
All authors Amit Kumar Pandey, Pei Ren-Sawyer, Sunghwan Jung, Teng Zhang, Anupam Pandey
Materials Science
Topological surface phonons modulate thermal transport in semiconductor thin films
Zhe Su, Shuoran Song, Qi Wang et al. (+1 more)
While
phonon topology in crystalline solids has been extensively studied, its influence on thermal transport-especially in nanostructures-remains elusive. Here, by combining first-principles-based machine learning potentials with the
phonon Boltzmann transport equation and molecular dynamics simulations, we systematically investigate the role of topological surface
phonons in the in-plane thermal transport of
semiconductor thin films (Si, 4H -SiC, and c-BN). These topological surface
phonons, originating from nontrivial acoustic
phonon nodal lines, not only serve as key scattering channels for dominant acoustic
phonons but also contribute substantially to the overall thermal conductivity. Remarkably, for these thin
semiconductor films below 10 nm this contribution can be as large as over 30% of the in-plane thermal conductivity at 300 K, and the largest absolute contribution can reach 82 W/m-K, highlighting their significant role in nanoscale thermal transport in
semiconductors. Furthermore, we demonstrate that both temperature and biaxial strain provide effective means to modulate this contribution. Our work establishes a direct link between topological surface
phonons and nanoscale thermal transport, offering the first quantitative assessment of their role and paving the way for
topology-enabled thermal management in
semiconductors.
Read the full abstract ▾
All authors Zhe Su, Shuoran Song, Qi Wang, Jian-Hua Jiang
Statistical Mechanics
Collective behavior in the nonreciprocal multi-species Vicsek model
Chul-Ung Woo, Heiko Rieger and Jae Dong Noh
We investigate collective behavior in a $Q$-species Vicsek model with a nonreciprocal velocity
alignment interaction. This system is characterized by a constant phase shift $\alpha$ in the inter-species velocity
alignment rule. While the phase shift renders the interaction nonreciprocal, the system is globally invariant under any permutations of particle species, possessing Potts
symmetry. The combination of Potts
symmetry and nonreciprocity gives rise to a rich phase diagram. The nonreciprocal phase shift generates either counter-clockwise or clockwise chirality. Potts
symmetry can be broken spontaneously. Consequently, the system exhibits four distinct phases: A species-mixed
chiral phase where particles perform counter-clockwise
chiral motion with quasi-long-range order, a species separation phase where Potts
symmetry is broken and species-separated particles form
vortex cells with clockwise chirality, a coexistence phase, and a disordered phase, for $0<\alpha<\pi$. We derive a Boltzmann equation and a hydrodynamic equation describing the system in the continuum limit, and present analytic arguments for the emergence of chirality and species separation.
Read the full abstract ▾
Materials Science
Real-time time-dependent density functional theory simulations with range-separated hybrid functionals for periodic systems
Yuyang Ji, Haotian Zhao, Peize Lin et al. (+2 more)
Real-time time-dependent density functional theory (RT-TDDFT) is a powerful approach for investigating various ultrafast phenomena in materials. However, most existing RT-TDDFT studies rely on adiabatic local or semi-local approximations, which suffer from several shortcomings, including the inability to accurately capture excitonic effects in periodic systems. Combining RT-TDDFT with range-separated hybrid (RSH) functionals has emerged as an effective strategy to overcome these limitations. The RT-TDDFT-RSH implementation for periodic systems requires careful treatment of the Coulomb singularity and choosing proper gauges for the incorporation of external fields. We
benchmark two schemes for treating the Coulomb singularity - the truncated Coulomb potential and the auxiliary-function correction - and find that the latter shows better convergence behavior and numerical stability for long-range corrected hybrid functions. Additionally, we assess the impact of gauge choice in simulations using numerical atomic orbitals and show that the recently proposed hybrid gauge incorporating position-dependent phases provides a more accurate description of excitonic absorption than the conventional velocity gauge. Our implementation significantly improves the accuracy of RT-TDDFT-RSH for modeling ultrafast excitonic dynamics in periodic systems.
Read the full abstract ▾
All authors Yuyang Ji, Haotian Zhao, Peize Lin, Xinguo Ren, Lixin He
Statistical Mechanics
Nonreciprocal yet Symmetric Multi-Species Active Matter: Emergence of Chirality and Species Separation
Chul-Ung Woo, Heiko Rieger and Jae Dong Noh
Nonreciprocal active matter systems typically feature an asymmetric role among interacting
agents, such as a pursuer-evader relationship. We propose a multi-species nonreciprocal active matter model that is invariant under permutations of the particle species. The nonreciprocal, yet symmetric, interactions emerge from a constant phase shift in the velocity
alignment interactions, rather than from an asymmetric coupling
matrix. This system possessing permutation
symmetry displays rich collective behaviors, including a species-mixed
chiral phase with quasi-long-range polar order and a species separation phase characterized by
vortex cells. The system also displays a coexistence phase of the
chiral and the species separation phases, in which intriguing dynamic patterns emerge. These rich collective behaviors are a consequence of the interplay between nonreciprocity and permutation
symmetry.
Read the full abstract ▾
Strongly Correlated Electrons
Spiral states, first-order transitions and specific heat multipeak phenomenon in $J_1$-$J_2$-$J_3$ Ising model: A Wang-Landau algorithm study
Habib Ullah, Kun Li, Haoyu Lu et al. (+2 more)
The classical $J_1$-$J_2$-$J_3$ Ising model on the honeycomb
lattice is important for understanding frustrated
magnetic phenomena in materials such as FePS$_3$ and Ba$_2$CoTeO$_6$, where diverse phases (e.g., striped, zigzag, armchair) and magnetization plateaus have been experimentally observed. To explain the experimental results, previous mean-field studies have explored its thermal phase transitions, identifying armchair phases and striped phases, but their limitations call for more reliable numerical investigations. In this work, we systematically revisit the classical \(J_1\)–\(J_2\)–\(J_3\) Ising model using the Wang–Landau
algorithm; in strongly frustrated parameter regimes where the Wang–Landau sampling becomes difficult, we further employ parallel tempering and a two-replica cluster
algorithm combined with population annealing. We find that the armchair (AC) phase, previously reported in mean-field and experimental studies, actually coexists with the spiral (SP) phase, with their combined degeneracy reaching 20-fold (4-fold for the AC states and 16-fold for the spiral states). The phase transitions and critical exponents are studied at different interaction values. We observe first-order phase transitions, continuous phase transitions, and even the multipeak phenomenon in frustrated systems. These results clarify the nature of phases and phase transitions in frustrated Ising systems and their exponents, and additionally provide inspiration for experimental efforts to search for the spiral state and the specific-heat multipeak phenomenon.
Read the full abstract ▾
All authors Habib Ullah, Kun Li, Haoyu Lu, Youjin Deng, Wanzhou Zhang
Statistical Mechanics
Time transport correlations in abelian sandpile models
Valentin Lallemant
Sandpiles form one of the largest class of models displaying a critical stationary state. Despite a few decades of research, a comprehensive and systematic rigorous characterisation of their spatial and, even more, time dependent properties has remained elusive. Among the obstacles, we can mention their out of
equilibrium and non-linear dynamics features which prevent, in general, the access to the stationary properties explicitly. In fact, even the knowledge of the stationary state is quite exceptional in sandpiles. In that respect, it has become standard to develop a model to model strategy and, so to say, general results or tools applicable to these systems are missing. In this paper, we unveil general and simple properties of time transport correlations in certain classes of abelian sandpile models. We proceed gradually, starting from results applicable in a broad context, to more and more specific ones, consequently valid to smaller and smaller classes. For instance, we show, under a few hypothesis, that the number of particles dissipated displays mostly anticorrelation in time. Besides, on a more integrable point of view, the approach followed might culminate with the proof of a link between 2-points time transport correlations and the second moment of the integrated transport over time. To be clear, these two quantities are related through a linear system of equations which is explicitly solved and applies to at least three 1D sandpile models, namely the Directed
Stochastic Sandpile, the Oslo and the Activated Random Walk (in a peculiar setup) models.
Read the full abstract ▾
Disordered Systems and Neural Networks
Density of scattering resonances in a disordered system
M. S. Kurilov and P. M. Ostrovsky
Reflection of particles from a disordered or chaotic medium is characterized by a scattering
matrix that can be represented as a superposition of resonances. Each resonance corresponds to an eigenstate inside the medium and has a width related to the decay time of this eigenstate. We develop a general approach to study the distribution function of these resonance widths based on the nonlinear sigma model. We derive an integral representation of the distribution function that works equally well for systems of any
symmetry and for any type of coupling to the measuring device. From this integral representation we find explicit analytic expressions for the distribution function in the case of disordered metallic grains. We also compare the analytic results to large-scale numerical simulations and observe their perfect agreement.
Read the full abstract ▾
Mesoscale and Nanoscale Physics
Extreme Nanoconfinement Reshapes the Self-Dissociation of Water
Chenyu Wang, Wanjian Yin and Ke Zhou
Water's ability to self-dissociate into H$_3$O$^+$ and OH$^-$ ions is central to acid-base chemistry and bioenergetics. Recent experimental advances have enabled the confinement of water down to the nanometre scale, even to the single-molecule limit, yet how this process is altered at the extreme nanoconfinement remains unclear. Using ab-initio calculations and enhanced-sampling machine-learning potential molecular dynamics, we show that monolayer-confined water exhibits a markedly lower barrier to auto-dissociation than bulk water. Confinement restructures both intramolecular bonding and the intermolecular hydrogen-bond network, while enforcing quasi-2D dipolar correlations that amplify dielectric fluctuations. Our results imply that two-dimensional confined water could act as a superdielectric medium and may exhibit superionic behavior, as observed in recent experiments. These findings reveal confinement as a powerful route to enhanced
proton activity, shedding light on geochemical niches, biomolecular environments, and nanofluidic systems where water's chemistry is fundamentally reshaped.
Read the full abstract ▾
Mesoscale and Nanoscale Physics · Cross-listed from physics.optics
Sub-nanometer 3D morphometric precision of polarisation-resolved wide-field optical extinction microscopy determines the roundness of individual gold nanospheres
Lukas M Payne, Furqan Alabdullah, Paola Borri et al. (+1 more)
Quantitative polarisation-resolved optical extinction microscopy of individual plasmonic nanoparticles has recently been introduced as a powerful tool to characterise the nanoparticle's morphology with a precision comparable to electron microscopy, while using a simple optical microscope [Nanoscale 12, 16215 (2020)]. Here we provide a step change by adding measurements for radial polarisation in the condenser back focal plane, probing plasmonic resonances polarised in axial direction. The combined linear and radial polarisation measurements provide a significantly enhanced precision of the retrieved 3D morphology, as we show on defect-free ultra-uniform gold nanospheres of 30 nm nominal diameter characterised by transmission electron microscopy. The measured cross-sections are modelled for an ellipsoidal particle, determining the three semi-axes and rotation angles by fitting the measurements. The material permittivity and surface damping providing the best fit are found. The particle aspect ratio is determined with a precision better than 5%, and the size with an impressive precision of 0.1 nm. Notably, corrections to the Rayleigh-Gans ellipsoid model due to retardation are significant even though the particle diameters are more than an order of magnitude smaller than the wavelength in the medium. Taking them into account improves the shape accuracy.
Read the full abstract ▾
All authors Lukas M Payne, Furqan Alabdullah, Paola Borri, Wolfgang Langbein
Mesoscale and Nanoscale Physics
Identification and optimization of accurate spin models for Fermi-Hubbard ladders using matrix product states
Andoni Agirre, Thomas Frederiksen, Geza Giedke et al. (+1 more)
Open-shell nanographenes offer a controlled setting to study correlated magnetism emerging from $\pi$-electron systems. Here, we study non-bipartite
Fermi-Hubbard ladders describing oligo(indenoindene) molecules. These feature a gapped, weakly dispersing
manifold of quasizero modes in their single-particle spectra, and we show that their low-energy properties can be effectively mapped onto an interacting set of
spin-1/2 degrees of freedom. Using density
matrix renormalization group simulations of the full
Fermi-Hubbard model, we obtain their excitation spectra,
entanglement profiles, and
spin-
spin correlations. We then construct optimized delocalized fermionic modes that act as emergent
spins and demonstrate that their interactions are well described by a frustrated $J_1$-$J_2$ Heisenberg chain. This effective description clarifies how
spin degrees of freedom arise and interact in non-bipartite nanographene ladders, providing a compact and accurate representation of their correlated behavior.
Read the full abstract ▾
All authors Andoni Agirre, Thomas Frederiksen, Geza Giedke, Tobias Grass