arXiv subjects

Song Cheng

Publications and source records attributed to Song Cheng.

At least 19 recordsLinked to original sources

arXiv2026

Holographic Bit Threads from String-Diagrammatic Quantum Information Flow

Bit threads, arising as the convex dual of the minimal-surface formula for holographic entanglement entropy, are line-like structures with nontrivial bulk trajectories. Their physical picture has long been associated with Bell-pair interpretations, yet the meaning of their detailed trajectories, particularly their nonuniqueness, remains unclear. We propose to apply Coecke's notion of quantum information flow (QIF) in protocol-network geometry, developed within categorical quantum mechanics, to a holographic setup, and show that its trajectories within the discrete holographic bulk---the tensor network---obey the divergence-free and density-bound conditions of bit threads. From this process-centered perspective, bit-thread nonuniqueness becomes natural: for a given resource state, different protocols realizing the same distillation task can give rise to different QIF trajectories. We further analyze stabilizer-type holographic tensor networks using ZX string diagrams and show that QIF trajectories can probe finer entanglement structure beyond the level captured by entanglement entropy.

hep-th↗

arXiv2026

Complexity of tensor network simulation for noisy quantum circuits

We aim to rigorously address how local noise affects classical simulability of quantum dynamics benchmarked by tensor-network methods. Using operator entanglement entropy (OEE), we prove the following: (1) For single-qubit depolarizing noise on arbitrary circuits, tensor networks with $\mathrm{poly}(n)$ bond dimension suffice for fixed absolute Hilbert-Schmidt error after $\order{1}$ depth, while relative error demands $\order{\log n}$ depth; and this bound is optimal. (2) For single-qubit depolarizing noise on 1D local circuits, the existence of whole-trajectory error-bounded matrix product operator (MPO) of $\mathrm{poly}(n)$ bond dimension at all depths. (3) For general single-qubit noise in 1D brickwall circuits, random two-design gates with contraction coefficient $c<1/3$ yield an $\order{1}$ OEE plateau with probability $1-Te^{-\Omega(n)}$, while arbitrary gates with $c<1/48$ give $\order{\log n}$ OEE in the worst case. (4) In higher dimensions, these bounds yield uniform-in-depth $\mathrm{poly}(n)$ average boundary-bond dimensions for projected entangled pair operators~(PEPO) across every cut -- under depolarizing noise at either absolute or relative accuracy, and under general noise with strong contraction at absolute accuracy. Our results establish a rigorous connection between certain noise models, circuit types, and their classical simulability.

cond-mat.str-el↗

arXiv2026

Dynamical Correlation of the Post-quench Non-thermal Equilibrium State

After a quantum quench, the integrable system is expected to relax to a non-thermal equilibrium state (NTES) whose local properties are believed to be governed by a generalized Gibbs ensemble (GGE). Combining quench action and the form factor approach, we compute the field-field correlation in the NTES produced by an interaction quench of the Lieb-Liniger model. The spectral distribution is shown to be qualitatively different from that of a thermal equilibrium state (TES): a new dispersion branch appears whose microscopic mechanism can be traced to the algebraic decaying tail for the root density distribution function, and indicates the existence of a broader family of NTES featuring similar spectral property.

quant-ph↗

arXiv2025

Characterizing Pauli Propagation via Operator Complexity

Pauli-propagation simulation represents observables in the Pauli basis and evolves their coefficients in the Heisenberg picture. Its efficiency depends on whether the evolving operator can be accurately compressed by retaining only a limited number of Pauli terms. In this work, we bridge operator complexity and the resource cost of Pauli-propagation methods by proving that the truncation error is governed by the Operator Stabilizer R\'enyi entropy (OSE) $\mathcal{S}^\alpha(O)$. Our a priori bounds quantify how OSE controls the compressibility of the evolving operator and give explicit prescriptions for the Top-$K$ budget required to achieve a target accuracy. As an analytic test case, we prove that for the 1D Heisenberg model at $J_z=0$, the number of non-zero Pauli coefficients generated from a local operator grows at most quadratically with the number of Trotter steps. We then benchmark the Top-$K$ Pauli propagation on XXZ Heisenberg chains. The numerical results show high accuracy with a small truncation number $K$ in the free regime ($J_z=0$) and competitive performance against tensor-network methods, such as TDVP, in the interacting case ($J_z=0.5$). These results position OSE as a resource measure for Pauli-propagation methods.

quant-ph↗

arXiv2025

Theoretical investigation of real-fluid effects on the oxidation of hydrogen and syngas in high-pressure flow reactors

Investigating the high-pressure pyrolysis and oxidation of hydrogen and syngas is essential for developing accurate combustion models under real engine conditions. Accordingly, flow reactors have been increasingly used in these fundamental combustion research at high-pressure conditions to achieve chemical kinetic modeling. However, these previous chemical kinetic modeling for pyrolysis and oxidation has almost been completely conducted based on ideal gas assumption, which might fail at high-pressure conditions when real-fluid behaviors become pronounced. Elucidating whether this is the case is urgent given the high demand for high-pressure combustion and propulsion technologies. Toward this, this study establishes a first-of-its-kind real-fluid modelling framework for high-pressure flow reactors, where the physical molecular interactions in real fluids are represented via coupling ab initio intermolecular potentials with high-order Virial equation of state and further with real-fluid thermochemistry, real-fluid chemical equilibrium, and real-fluid conservation laws of species, mass, and momentum. Using the developed framework, real-fluid effects in high-pressure flow reactors are quantified through case studies of hydrogen and syngas oxidation, covering pressure of 10-500 bar, temperature of 601-946 K, equivalence ratio of 0.0009-12.07, and dilution ratio of 5.9%-99.5%. The results reveal the strong real-fluid effects in high-pressure flow reactors, where ignoring them can lead to considerable errors in the simulated mole fractions, which are higher than typical levels of measurements uncertainty in flow reactors. These errors can lead to misinterpretation of the fundamental oxidation chemistry in high-pressure flow reactors and pose significant errors in the developed chemistry models, which should be adequately accounted for in future high-pressure flow reactor studies.

physics.chem-ph↗

arXiv2025

HiPrFlame-An ab initio based real-fluid modeling approach for high-pressure combustion-I. Rationale, methodology, and application to laminar premixed flames

High-pressure combustion is central to modern propulsion and power-generation systems, where operating pressures often exceed the critical point of working fluids, resulting in pronounced real-fluid effects that fundamentally alter thermodynamic and transport properties. High-pressure combustion is central to modern propulsion and power-generation systems, where operating pressures often exceed the critical point of working fluids, resulting in pronounced real-fluid effects that fundamentally alter thermodynamic and transport properties. Existing methods for quantifying real-fluid behaviors typically rely on empirical correlations, fitted potentials, and cubic equations of state, which lack the accuracy required for species coverage and extreme conditions encountered in combustion processes. As such, this study introduces HiPrFlame, a novel ab initio-based modeling framework for high-pressure combustion, designed to deliver unprecedented fidelity in real-fluid property prediction in high-pressure combustion modeling. HiPrFlame integrates third-order Virial EoS derived from ab initio intermolecular potentials, thereby real-fluid departure functions for real-fluid thermodynamics and Enskog theory for real-fluid transport properties, with all implemented within a versatile OpenFOAM architecture that can be used for 0-D to 3-D real-fluid modeling. To accelerate multidimensional simulations, artificial neural network surrogate models are trained on a comprehensive property database, enabling efficient real-fluid property updating. The framework is demonstrated through case studies of high-pressure hydrogen combustion, including homogeneous autoignition and one-dimensional laminar premixed flames. Results demonstrate that HiPrFlame accurately captures experimental data for both thermodynamic and transport properties, significantly outperforming traditional methods.

physics.flu-dyn↗

arXiv2025

Unravelling the unique kinetic interactions between N2O and unsaturated hydrocarbons

The interaction between unsaturated hydrocarbons and N2O has attracted considerable attention in recent years due to their important roles as potential propellants for advanced propulsion systems e.g. NOFBX, key combustion intermediates in EGR systems, and as major pollutants and precursors in atmospheric chemistry. Although experimental studies and kinetic models have been developed to investigate its fuel chemistry, discrepancies remain between modeled and measured ignition delay times at low temperatures. In this work, we characterize previously unreported direct interaction pathways between N2O and unsaturated hydrocarbons C2H4, C3H6, C2H2, and C3H4 through quantum chemistry calculations, comprehensive kinetic modeling, and experimental validation. These reactions proceed via O-atom addition from N2O to unsaturated hydrocarbons, forming five membered ring intermediates that decompose into N2 and hydrocarbon specific products. Distinct mechanistic differences are identified between alkenes and alkynes, arising from the disparity in N C bond lengths within the intermediates 1.480 A vs. 1.381 A, which governs their decomposition pathways. The corresponding rate coefficients are determined and implemented into multiple kinetic models, with autoignition simulations showing a pronounced promoting effect on model reactivity and improved agreement with experiments, especially at low temperatures. Flux analysis further reveals that the new pathways suppress conventional inhibiting channels while enabling aldehyde and ketone forming pathways that enhance overall reactivity. This work provides a more complete description of N2O hydrocarbon interactions, advancing predictive capability for combustion and atmospheric chemistry.

physics.chem-ph↗

arXiv2025

SQLord: A Robust Enterprise Text-to-SQL Solution via Reverse Data Generation and Workflow Decomposition

Transforming natural language into SQL queries (NL2SQL) is crucial for data-driven business applications. Existing frameworks, trained on open-source datasets, struggle with complex business logic and lack domain-specific data for fine-tuning. Additionally, evaluation methods often require annotated data and executable database environments, which are scarce in real-world scenarios. To address these challenges, we propose SQLord, an enterprise-level NL2SQL framework. First, SQLord introduces a data reverse generation approach to convert raw SQL statements into annotated data for supervised fine-tuning (SFT). Second, it proposes a decomposition method for complex queries using an automated workflow generator. Additionally, SQLord features a comprehensive GPT-Judge evaluation framework, including Execution Evaluation (EXE), Query-SQL Evaluation (QSE), and SQL-SQL Evaluation (SSE), tailored to diverse scenarios. Offline tests significantly outperform state of the art baselines, and online accuracy consistently exceeds 90, highlighting SQLord's advantages and effectiveness in complex real world scenarios. SQLord has been successfully applied across multiple scenarios on the world's largest B2B e-commerce platform.

cs.DB↗

arXiv2025

Real-fluid behavior in rapid compression machines: Does it matter?

Rapid compression machines (RCMs) have been extensively used to quantify fuel autoignition chemistry and validate chemical kinetic models. Historically, the analyses of experimental and modeling RCM autoignition data have been conducted based on the adiabatic core hypothesis where real-fluid behavior has been completely overlooked, though this might be significant at common RCM test conditions. This work presents a first-of-its-kind study that addresses two significant questions for autoignition studies within RCMs in the fundamental combustion community: (i) can real-fluid behavior in RCMs affect interpretation and analysis of RCM experimental data? and (ii) can real-fluid behavior in RCMs affect RCM autoignition modeling and the validation of chemical kinetic models? To this end, theories for real-fluid isentropic change are newly proposed and derived based on high-order Virial EoS, and are further incorporated into an effective-volume real-fluid autoignition modeling framework newly developed for RCMs. With detailed analyses, the strong real-fluid behavior in common RCM tests is confirmed, which can greatly influence the interpretation of RCM autoignition experiments, particularly the determination of end-of-compression temperature and evolution of the adiabatic core in the reaction chamber. Furthermore, real-fluid RCM modeling results reveal that considerable error can be introduced into simulating RCM autoignition experiments when assuming ideal-gas behavior, leading to contradictory validation results of chemical kinetic models. Therefore, we recommend the community adopt frameworks with real-fluid behavior fully accounted for to analyze and simulate past and future RCM experiments, so as to avoid misinterpretation of RCM autoignition experiments and eliminate the errors that can be introduced into the simulation results with the existing RCM modeling frameworks.

physics.chem-ph↗

arXiv2024

Clifford Perturbation Approximation for Quantum Error Mitigation

Quantum error mitigation (QEM) is critical for harnessing the potential of near-term quantum devices. Particularly, QEM protocols can be designed based on machine learning, where the mapping between noisy computational outputs and ideal ones can be learned on a training set consisting of Clifford circuits or near-Clifford circuits that contain only a limited number of non-Clifford gates. This learned mapping is then applied to noisy target circuits to estimate the ideal computational output. In this work, we propose a learning-based error mitigation framework called Clifford Perturbation Data Regression (CPDR), which constructs training sets by Clifford circuits with small perturbations. Specifically, these circuits are parameterized quantum circuits, where the rotation angles of the gates are restricted to a narrow range, ensuring that the gates remain close to Clifford gates. This design enables the efficient simulation of the training circuits using the Sparse Pauli Dynamics method. As a result, CPDR is able to utilize training sets with a better diversity to train the model, compared with previous learning-based QEM models that construct training sets with only Clifford or near-Clifford circuits. Numerical simulations on small-scale Ising model circuits demonstrate that the performance of CPDR dramatically outperforms that of existing methods such as Zero-Noise Extrapolation and learning-based Probabilistic Error Cancellation. Furthermore, using the experimental data from IBM's 127-qubit Eagle processor, our findings suggest that CPDR demonstrates improved accuracy compared to the original mitigation results reported in [Nature 618, 500 (2023)].

quant-ph↗

arXiv2024

On the H-atom abstractions from C1-C4 alcohols, aldehydes, and ethers by NO2: ab initio and comprehensive kinetic modeling

As crucial additives and intermediate, alcohols, ethers, and aldehydes play a significant role in the combustion process. However, the chemistry of NOXhydrocarbon interactions and the rate rules governing these interactions remain largely unexplored in this combustion system. To address this gap, this study provides a comprehensive investigation of H-atom abstraction by NO2 from C1-C4 alcohols, aldehydes and ethers that leads to the formation of 3 HNO2 isomers (i.e., transHONO, HNO2, and cisHONO), encompassing 9 hydrocarbons and 45 reactions. Utilizing the DLPNO CCSD(T)cc pVDZ M06 2X 6 311g d,p method, the electronic structures, single point energies, C H bond dissociation energies and 1 D hindered rotor potentials of the reactants, transition states, complexes and products in each reaction are computed. Adding these H atom abstractions to the chemical kinetic model improves the model reactivity and advances the ignition, as indicated by the reduction in ignition delay time for species that initially lacked these reactions. Further sensitivity and flux analyses highlight the crucial role of H atom abstraction by NO2. The findings underscore the importance of accurately incorporating these kinetic parameters into newly developed chemical models for alcohols, aldehydes, and ethers. Additionally, the study highlights the need for future experimental efforts to investigate the effects of NO2 on the combustion systems of these compounds.

physics.chem-ph↗

arXiv2024

Investigation of real-fluid effects on NH$_3$ oxidation and blending characteristics at supercritical conditions via high-order Virial equation of state coupled with ab initio intermolecular potentials

Significant efforts have been committed to understanding the fundamental combustion chemistry of ammonia at high-pressure and low-temperature conditions with or without blending with other fuels, as these are promising to improve ammonia combustion performance and reduce NOx emission. A commonly used fundamental reactor is the jet-stirred reactor (JSR). However, modeling of high-pressure JSR experiments have been conducted assuming complete ideal gas behaviors, which might lead to misinterpreted or completely wrong results. Therefore, this study proposes, for the first time, a novel framework coupling high-order Virial equation of state, ab initio multi-body intermolecular potential, and real-fluid governing equations. The framework is further applied to investigate NH$_3$ oxidation under supercritical conditions in jet-stirred reactors, where the real-fluid effects on NH$_3$ oxidation characteristics are quantified and compared, via simulated species profiles and relative changes in simulated mole fractions, at various temperatures, pressures, dilution ratios, equivalence ratios, and with or without blending with H$_2$ and CH$_4$. Strong promoting effects on NH$_3$ oxidation from real-fluid effects are revealed, with significant shifts in simulated species profiles observed for both fuel, intermediates and product species. Sensitivity analyses are also conducted based on the new framework, with diverse influences of real-fluid effects on the contributions of the most sensitive pathways highlighted. It is found that, without considering real-fluid behaviors, the error introduced in simulated species mole fractions can reach 85% at the conditions investigated in this study. Propagation of such levels of error to chemical kinetic mechanisms can disqualify them for any meaningful modeling work. These errors can now be excluded using the framework developed in this study.

physics.chem-ph↗

arXiv2024

Comprehensive reevaluation of acetaldehyde chemistry and the underlying uncertainties

Understanding the combustion chemistry of acetaldehyde is crucial to developing robust and accurate combustion chemistry models for practical fuels, especially for biofuels. This study aims to reevaluate the important rate and thermodynamic parameters for acetaldehyde combustion chemistry. The rate parameters of 79 key reactions are reevaluated using more than 100,000 direct experiments and quantum chemistry computations from >900 studies, and the thermochemistry ({\Delta}hf(298K), s0(298K) and cp) of 24 key species are reevaluated based on the ATCT database, the NIST Chemistry WebBook, the TMTD database, and 35 published chemistry models. The updated parameters are incorporated into a recent acetaldehyde chemistry model, which is further assessed against available fundamental experiments (123 ignition delay times and 385 species concentrations) and existing chemistry models, with clearly better performance obtained in the high-temperature regime. Sensitivity and flux analyses further highlight the insufficiencies of previous models in representing the key pathways, particularly the branching ratios of acetaldehyde- and formaldehyde-consuming pathways. Temperature-dependent and temperature-independent uncertainties are statistically evaluated for kinetic and thermochemical parameters, respectively, where the large differences between the updated and the original model parameters reveal the necessity of reassessment of kinetic and thermochemical parameters completely based on direct experiments and theoretical calculations for rate and thermodynamic parameters.

physics.chem-ph↗

arXiv2024

The first application of high-order Virial equation of state and ab initio multi-body potentials in modeling supercritical oxidation in jet-stirred reactors

Supercritical oxidation processes in jet-stirred reactors (JSR) have been modeled based on ideal gas assumption. This can lead to significant errors in or complete misinterpretation of modeling results. Therefore, this study newly developed a framework to model supercritical oxidation in JSRs by incorporating ab initio multi-body molecular potentials and high-order mixture Virial equation of state (EoS) into real-fluid conservation laws, with the related numerical strategies highlighted. With comparisons with the simulation results based on ideal EoS and the experimental data from high-pressure JSR experiments, the framework is proved to be a step forward compared to the existing JSR modeling frameworks. To reveal the real-fluid effects on the oxidation characteristics in jet-stirred reactors, simulations are further conducted at a wide range of conditions (i.e., temperatures from 500 to 1100 K and pressures from 100 to 1000 bar), the real-fluid effect is found to significantly promote fuel oxidation reactivity, especially at low temperatures, high pressures, and for mixtures with heavy fuels. The significant influences of real-fluid behaviors on JSR oxidation characteristics emphasize the need to adequately incorporate these effects for future modeling studies in JSR at high pressures, which has now been enabled through the framework proposed in this study.

physics.chem-ph↗

arXiv2024

On the key kinetic interactions between NOx and unsaturated hydrocarbons: H-atom abstraction from C3-C7 alkynes and dienes by NO2

An adequate understanding of NOx interacting chemistry is a prerequisite for a smoother transition to carbon lean and carbon free fuels such as ammonia and hydrogen. In this regard, this study presents a comprehensive study on the H atom abstraction by NO2 from C3 to C7 alkynes and dienes forming 3 HNO2 isomers (i.e., TRANS HONO, HNO2, and CIS HONO), encompassing 8 hydrocarbons and 24 reactions. Through a combination of high level quantum chemistry computation, the rate coefficients for all studied reactions, over a temperature range from 298 to 2000 K, are computed based on Transition State Theory using the Master Equation System Solver program with considering unsymmetric tunneling corrections. Comprehensive analysis of branching ratios elucidates the diversity and similarities between different species, different HNO2 isomers, and different abstraction sites. Incorporating the calculated rate parameters into a recent chemistry model reveals the significant influences of this type of reaction on model performance, where the updated model is consistently more reactive for all the alkynes and dienes studied in predicting autoignition characteristics. Sensitivity and flux analyses are further conducted, through which the importance of H atom abstractions by NO2 is highlighted. With the updated rate parameters, the branching ratios in fuel consumption clearly shifts towards H atom abstractions by NO2 while away from H atom abstractions by OH. The obtained results emphasize the need for adequately representing these kinetics in new alkyne and diene chemistry models to be developed by using the rate parameters determined in this study, and call for future efforts to experimentally investigate NO2 blending effects on alkynes and dienes.

physics.chem-ph↗

arXiv2024

Understanding kinetic interactions between NOx and C2-C5 alkanes and alkenes: The rate rules and influences of H-atom abstractions by NO2

This study aims to reveal the important role and the respective rate rules of H atom abstractions by NO2 for better understanding NOX hydrocarbon interactions. To this end, H atom abstractions from C2 to C5 alkanes and alkenes 15 species by NO2, leading to the formation of three HNO2 isomers (TRANS HONO, HNO2, and CIS HONO) and their respective products 45 reactions, are first characterized through high-level quantum chemistry computation, where electronic structures, single point energies, C H bond dissociation energies and 1 D hindered rotor potentials are determined at DLPNO CCSD T cc pVDZ M06 2X 6 311 plus plus g(d,p). The rate coefficients for all studied reactions, over a temperature range from 298.15 to 2000 K, are computed using Transition State Theory with the Master Equation System Solver program. Comprehensive analysis of branching ratios elucidates the diversity and similarities between different species, HNO2 isomers, and abstraction site, from which accurate rate rules are determined. Incorporating the updated rate parameters into a detailed chemical kinetic model reveals the significant influences of this type of reaction on model prediction results, where the simulated ignition delay times are either prolonged or reduced, depending on the original rate parameters presented in the selected model. Sensitivity and flux analysis further highlight the critical role of this type of reaction in affecting system reactivity and reaction pathways, emphasizing the need for adequately representing these kinetics in existing chemistry models. This can now be sufficiently achieved for alkanes and alkenes through the results from this study.

physics.chem-ph↗

arXiv2024

Ab initio intermolecular interactions mediate thermochemically real-fluid effects that affect system reactivity

The properties of supercritical fluids are dictated by intermolecular interactions that involve two or more molecules. Such intermolecular interactions were described via intermolecular potentials in historical supercritical combustion modeling studies, but have been treated empirically and with no consideration of radical interactions or multi-body interactions involving more than two molecules. This approach has been adopted long ago, assuming sufficient characterization of real-fluid effects during supercritical combustion. Here, with data from ab initio multi-body intermolecular potentials, non-empirical Virial Equation of State (EoS), and real-fluid thermochemical and kinetic simulations, we reveal that empirical intermolecular potentials can lead to significant errors in representing supercritical fluids under common combustion situations, which can be impressively described by ab initio intermolecular potentials. These interactions are also found to greatly influence autoignition delay times, a common measure of global reactivity, with significant contributions from radical interactions and multi-body interactions. It is therefore of necessity to incorporate ab initio intermolecular interactions in studying supercritical combustion and various dynamic systems involving supercritical fluids, which has now been enabled through the new framework developed in the present study.

physics.chem-ph↗

arXiv2024

Two-dimensional polarized superfluids under the prism of the fermion sign problem

Understanding if attractive fermions in an unbalanced occupation of its flavors can give rise to a superfluid state in two dimensions (2D), realizing the Fulde-Ferrel-Larkin-Ovchinnikov (FFLO) state, presents a long-standing question. A limitation on its solution by numerics is posed by the sign problem, which constrains the applicability of quantum Monte Carlo techniques at sufficiently low temperatures and large lattice sizes, where a potential signature of polarized superfluidity would be unambiguous. By using a recently explored argument that the sign problem may be used instead to infer quantum critical behavior, we explore the regime where partial polarization occurs in the phase diagram, further showing that the average sign $\langle {\cal S}\rangle$ of quantum Monte Carlo weights tracks the criticality between balanced (or fully polarized) and polarized phases. Using the attractive Hubbard model with an unbalanced population, our investigation expands the scope of problems in which $\langle {\cal S}\rangle$ can be used for monitoring critical behavior, providing compelling albeit indirect evidence for the robustness of an FFLO phase in 2D.

cond-mat.str-el↗