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Developments in Human Centered Cueing Algorithms for Control of Flight Simulator Motion Systems

The authors conducted further research with cueing algorithms for control of flight simulator motion systems. A variation of the so-called optimal algorithm was formulated using simulated aircraft angular velocity input as a basis. Models of the human vestibular sensation system, i.e. the semicircular canals and otoliths, are incorporated within the algorithm. Comparisons of angular velocity cueing responses showed a significant improvement over a formulation using angular acceleration input. Results also compared favorably with the coordinated adaptive washout algorithm, yielding similar results for angular velocity cues while eliminating false cues and reducing the tilt rate for longitudinal cues. These results were confirmed in piloted tests on the current motion system at NASA-Langley, the Visual Motion Simulator (VMS). Proposed future developments by the authors in cueing algorithms are revealed. The new motion system, the Cockpit Motion Facility (CMF), where the final evaluation of the cueing algorithms will be conducted, is also described.

Houck, Jacob A.↗

Stochastic scheduling for commercial building cooling systems: considering uncertainty in zone temperature prediction

Here, this paper presents the first attempt to address the uncertainty in zone temperature prediction with stochastic optimization. The uncertain zone temperature is a process uncertainty and has not been considered in the existing stochastic optimization for building control. To fill this gap, we proposed a novel formulation of stochastic optimization to handle process uncertainty in building control. Specifically, we first examined the accuracy of a typical linear model for predicting zone temperature. We then formulated the scheduling of the building cooling system as a stochastic optimization problem over a 24-hour look-ahead period to minimize the electricity cost of the studied building cooling system. After that, we applied the proposed stochastic load scheduling (SLS) to a direct expansion (DX) cooling system that serves a medium office building. Through simulation with a detailed building energy simulation software, EnergyPlus, we evaluated the operational cost and the thermal comfort compared with a deterministic load scheduling. The operation cost of scheduling was found to vary with the level of zone temperature prediction uncertainty. The proposed SLS can mitigate the impacts of uncertain zone temperature predictions on both operational cost and thermal comfort. The evaluation results indicate that the proposed SLS works better when the uncertainty level is more significant.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Topics in Theoretical Physics

This award supported a broadly based research effort in theoretical particle physics, including research aimed at uncovering the laws of nature at short (subatomic) and long (cosmological) distances. These theoretical developments apply to experiments in laboratories such as CERN, the facility that operates the Large Hadron Collider outside Geneva, as well as to cosmological investigations done using telescopes and satellites. The results reported here apply to physics beyond the so-called Standard Model of particle physics; physics of high energy collisions such as those observed at the Large Hadron Collider; theoretical and mathematical tools and frameworks for describing the laws of nature at short distances; cosmology and astrophysics; and analytic and computational methods to solve theories of short distance physics. Some specific research accomplishments include + Theories of the electroweak interactions, the forces that give rise to many forms of radioactive decay; + Physics of the recently discovered Higgs boson. + Models and phenomenology of dark matter, the mysterious component of the universe, that has so far been detected only by its gravitational effects. + High energy particles in astrophysics and cosmology. + Algorithmic research and Computational methods for physics of and beyond the Standard Model. + Theory and applications of relativity and its possible limitations. + Topological effects in field theory and cosmology. + Conformally invariant systems and AdS/CFT. This award also supported significant training of students and postdoctoral fellows to lead the research effort in particle theory for the coming decades. These students and fellows worked closely with other members of the group as well as theoretical and experimental colleagues throughout the physics community. Many of the research projects funded by this grant arose in response to recently obtained experimental results in the areas of particle physics and cosmology. We describe a few of these below. Relativity is founded on a symmetry property of nature called "Lorentz Invariance". Like all symmetry properties, it is essential to determine precisely how symmetric nature actually is; that is, do the laws of nature fully respect the symmetry or is there room for tiny symmetry violating effects? An important consequence of Lorentz invariance is the existence of a universal limiting velocity for all physical particles. Light travels at this limiting velocity so it is frequently referred to as simply "the speed of light", but relativity requires that ALL particles travel more slowly than this speed. Once the Higgs particle was discovered in 2012 a natural question was whether or not this particle's speed was consistent with relativity. Although the speed of the Higgs particle is not measurable directly, Cohen has shown that, if the maximal speed of the Higgs particle was not precisely the same as the speed of light, then the Higgs would have some unusual properties. In some cases the Higgs would be unstable to some unusual decay modes; in other cases the interactions of the Higgs with other particles would change the properties of these other particles in ways that could be observed in so-called cosmic rays, very energetic particles (such as photons, protons and other atomic nuclei) coming from space. Once these particles hit the upper atmosphere they produce a "shower" of particles that can be seen by ground-based instruments. If the Higgs has a maximal speed that differs even a tiny bit from the speed of light these showers would look quite different from what is observed. In this way Cohen was able to establish that the Higgs travels with a maximal speed that cannot differ from the speed of light by more than one part in a thousand-trillion. This is by far the most precisely determined property of the Higgs particle. Cohen and Schmaltz reviewed evidence from the Large Hadron Collider (LHC), a particle physics experiment operating at the CERN laboratory near Geneva, for a new particle sometimes called a W'. This evidence included certain unexpected by-products in collisions of protons at very high energy. While the evidence was not significant enough to claim a discovery, it was sufficiently intriguing that many particle theorists worked to construct explanations for this signal. Cohen and Schmaltz were able to determine that such explanations are highly constrained by previous experiments involving collisions of very energetic particles. Nevertheless they were able to construct a theory that adequately explains the LHC data and remain consistent with prior experiments. Their explanation predicts the existence of yet another new particle, called a Z', with a mass slightly greater than that of the W'. This additional particle, if it exists, should be seen as more data is collected from the LHC. Amusingly, there is one collision by-product that has already been seen by the CMS experiment at the LHC that supports the existence of this new particle; however, it is not unlikely that this single event is a so-called "background" event, that is a somewhat atypical by-product of a conventional Standard Model process. This theory for the anomalous LHC data will either be confirmed or excluded with further data-taking at the LHC. The ratio of the number of electrons produced in bottom quark decays over the number of muons produced has been measured at the LHC. This ratio is interesting because it can be predicted very precisely from a basic property of the Standard Model: lepton universality. If lepton universality is correct, the ratio of electrons to muons is predicted to be equal to 1. The first measurements of this ratio find a value different from 1 with a statistical significance of about 3 standard deviations. Schmaltz and collaborator proposed a new extension of the Standard Model which can explain the new data. In addition, Schmaltz and collaborators proposed several new measurements of ratios of decay rates which can confirm or rule out the surprising results from the earlier LHC data. The most recent and precise measurements of the cosmic microwave background from the Planck satellite, from a combination of measurements of the dark matter distribution in the universe, and from a measurement of the expansion rate of the universe today show some disagreement when interpreted in terms of the so-called LambdaCDM model. Schmaltz and collaborators proposed an alternative model to LambdaCDM in which the usual cold dark matter is replaced by a new ``dark sector". This sector consists of a cold dark matter particle which interacts with a newly postulated dark radiation component of the universe. The dark radiation can help explain the discrepancy in measurements of the expansion rate, and the dark matter interactions subtly modify the clumping of dark matter at large scales, thus potentially explaining both kinds of tensions in the data. In two publications Schmaltz described the new model and then performed a precision comparison of the predictions of the model with all currently available cosmological data. The results favor the new model at the level of three standard deviations with current data. Quantum Field Theory (QFT) is the language we use to describe quantum systems which are consistent with Einstein’s theory of Special Relativity. In particular, the requirement of Einstein’s theory that signals not travel faster than the speed of light constrains the types of interactions which particles can engage in. One consequence of relativity is that these interactions cannot preserve particle number. The stronger the interactions, the more severe the particle number violation in a given Relativistic QFT. When particle number violation is strong, it becomes very difficult to adequately parameterize the quantum wave function (which characterizes the state of a quantum system). For example, though we can formulate the QFT which describes the strong force as a set of interactions between quark and gluon particles, we have no clear idea how to express the proton state in terms of these quarks and gluons. This is because the proton, though a bound state of quarks and gluons, is not a state of a fixed number of particles due to strong interactions. Yet, understanding the proton state is very important in order to theoretically predict the reaction rates observed at the LHC in Geneva, which is a proton-proton collider. Katz has formulated a new approach to QFT, which among other things offers a way to adequately approximate the quantum wave function of a bound state at strong coupling. The approximation scheme is related to the fact that any sensible QFT (including that of the strong interactions) is at short distances approximately self-similar upon rescaling of space and time. It turns out that keeping track of the response upon this rescaling is important in efficiently parameterizing the state. Katz and collaborators have used this observation to approximate the state of the proton in toy versions of the strong force. In the late 60s Sheldon Glashow, Abdus Salam and Steven Weinberg (1979 Nobel Prize awardees) proposed a theory unifying weak and electromagnetic interaction which assumed the existence of new particles, the W and Z bosons. The W and Z bosons were eventually detected in high-energy collision in a particle accelerator at CERN, and the recent discovery of the Higgs meson at the Large Hadron Collider (LHC), always at CERN, completed the picture. However, deep theoretical considerations indicate that the theory by Glashow, Weinberg and Salam, often referred to as "the standard model" cannot be the whole story: the existence of new particles and new interactions at yet higher energies is widely anticipated. The experiments at the LHC are looking for these, while theorists, like Brower, Rebbi and collaborators, are investigating models for these new interactions. Working in a large national collaboration with access to the most powerful DOE computers Brower, Rebbi and colleagues have been using calculational techniques, similar to those successfully employed for many years to investigate the interactions among quarks in nucleons, to study theories that can describe the expected "beyond the standard model" (BSM) interactions. Their results, which include also a model for dark matter, have been published in several refereed papers in prestigious journals. Various ideas in topologically interesting field theories predict hypothetical objects such as fractional charges and Majorana excitations. However, such fascinating objects have not been seen in particle physics. Nevertheless, these objects demonstrate possible phenomena that quantum field theory can support. Pi used condensed matter physics as a laboratory to study possible realizations and observable effects of these objects predicted by quantum field theory. In recent times there has developed considerable interest among condensed matter field theorists in precisely the same geometrical and topological structures, which were first discovered in particle physics field theories. From particle physicists' point of view, this is an interesting development, since condensed matter provides an arena in which one can concretely realize particle physics ideas. Moreover, particle physicists can learn new ideas from condensed matter physics. Higgs phenomenon is precisely an important particle physics realization of condensed matter ideas. In contrast to the small distance characterizing condensed matter systems, field theory also describes large distance physics characterizing cosmology. Pi worked on various geometrical effects in the standard theory of cosmology, viz general relativity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

NASA's Space Launch System: An Enabling Capability for International Exploration

As the program moves out of the formulation phase and into implementation, work is well underway on NASA's new Space Launch System, the world's most powerful launch vehicle, which will enable a new era of human exploration of deep space. As assembly and testing of the rocket is taking place at numerous sites around the United States, mission planners within NASA and at the agency's international partners continue to evaluate utilization opportunities for this ground-breaking capability. Developed with the goals of safety, affordability, and sustainability in mind, the SLS rocket will launch the Orion Multi-Purpose Crew Vehicle (MPCV), equipment, supplies, and major science missions for exploration and discovery. NASA is developing this new capability in an austere economic climate, a fact which has inspired the SLS team to find innovative solutions to the challenges of designing, developing, fielding, and operating the largest rocket in history, via a path that will deliver an initial 70 metric ton (t) capability in December 2017 and then continuing through an incremental evolutionary strategy to reach a full capability greater than 130 t. SLS will be enabling for the first missions of human exploration beyond low Earth in almost half a century, and from its first crewed flight will be able to carry humans farther into space than they have ever voyaged before. In planning for the future of exploration, the International Space Exploration Coordination Group, representing 12 of the world's space agencies, has created the Global Exploration Roadmap, which outlines paths toward a human landing on Mars, beginning with capability-demonstrating missions to the Moon or an asteroid. The Roadmap and corresponding NASA research outline the requirements for reference missions for these destinations. SLS will offer a robust way to transport international crews and the air, water, food, and equipment they would need for such missions.

Creech, Stephen D.↗

NASA's Space Launch System: An Enabling Capability for International Exploration

As the program moves out of the formulation phase and into implementation, work is well underway on NASA's new Space Launch System, the world's most powerful launch vehicle, which will enable a new era of human exploration of deep space. As assembly and testing of the rocket is taking place at numerous sites around the United States, mission planners within NASA and at the agency's international partners continue to evaluate utilization opportunities for this ground-breaking capability. Developed with the goals of safety, affordability, and sustainability in mind, the SLS rocket will launch the Orion Multi-Purpose Crew Vehicle (MPCV), equipment, supplies, and major science missions for exploration and discovery. NASA is developing this new capability in an austere economic climate, a fact which has inspired the SLS team to find innovative solutions to the challenges of designing, developing, fielding, and operating the largest rocket in history, via a path that will deliver an initial 70 metric ton (t) capability in December 2017 and then continuing through an incremental evolutionary strategy to reach a full capability greater than 130 t. SLS will be enabling for the first missions of human exploration beyond low Earth in almost half a century, and from its first crewed flight will be able to carry humans farther into space than they have ever voyaged before. In planning for the future of exploration, the International Space Exploration Coordination Group, representing 12 of the world's space agencies, has created the Global Exploration Roadmap, which outlines paths toward a human landing on Mars, beginning with capability-demonstrating missions to the Moon or an asteroid. The Roadmap and corresponding NASA research outline the requirements for reference missions for these destinations. SLS will offer a robust way to transport international crews and the air, water, food, and equipment they would need for such missions.

Creech, Stephen D.↗

Model Predictive Control of Discrete-Continuous Energy Systems via Generalized Disjunctive Programming

Generalized Disjunctive Programming (GDP) provides an alternative framework to model optimization problems with both discrete and continuous variables. The key idea behind GDP involves the use of logical disjunctions to represent discrete decisions in the continuous space, and logical propositions to denote algebraic constraints in the discrete space. Compared to traditional mixed-integer programming (MIP), the inherent logic structure in GDP yields tighter relaxations that are exploited by global branch and bound algorithms to improve solution quality. In this paper, we present a general GDP model for optimal control of hybrid systems that exhibit both discrete and continuous dynamics. Specifically, we use GDP to formulate a model predictive control (MPC) model for piecewise-affine systems with implicit switching logic. As an example, the GDP-based MPC approach is used as a supervisory control to improve energy efficiency in residential buildings with binary on/off, relay-based thermostats. A simulation study is used to demonstrate the validity of the proposed approach, and the improved solution quality compared to existing MIPbased control approaches.

Bhattacharya, Arnab↗

Higher order software - A methodology for defining software

Higher order software (HOS) is concerned only with computable functions and relationships. The HOS methodology can be used for the definition of software for multiprogrammed, multiprocessor, or multicomputer systems. A description of HOS methodology is presented, giving attention to questions of formulation, interface correctness, specification language principles, and HOS analyzers. Aspects of system design are considered, and details of software management are discussed. Attention is given to modularity as defined by HOS, frozen module management, the assembly control supervisor, and aspects of reliability and efficiency.

Hamilton, M.↗

Usage of Fault Detection Isolation & Recovery (FDIR) in Constellation (CxP) Launch Operations

This paper will explore the usage of Fault Detection Isolation & Recovery (FDIR) in the Constellation Exploration Program (CxP), in particular Launch Operations at Kennedy Space Center (KSC). NASA's Exploration Technology Development Program (ETDP) is currently funding a project that is developing a prototype FDIR to demonstrate the feasibility of incorporating FDIR into the CxP Ground Operations Launch Control System (LCS). An architecture that supports multiple FDIR tools has been formulated that will support integration into the CxP Ground Operation's Launch Control System (LCS). In addition, tools have been selected that provide fault detection, fault isolation, and anomaly detection along with integration between Flight and Ground elements.

Ferrell, Rob↗

Mathematical Modeling of Fracture Processes in Plates with Systems of Cracks Under the Action of Long-Term Loads, High Temperatures, and Corrosive Media

We formulate mathematical models for the evaluation of the lifetime of plates with systems of cracks under the action of long-term force loads in the presence of high temperatures and corrosive media. These models are based on the use of the well-known main mechanisms of propagation of creep cracks, corrosion fracture, and the first law of thermodynamics (balance of energy components and rates of their changes) for a metal plate containing a system of macrocracks and subjected to the action of long-term tension and corrosive media at high temperatures. We consider the case of a double-periodic system of cracks.

42 ENGINEERING↗

Distributed Optimization in Distribution Systems: Use Cases, Limitations, and Research Needs

We report electric distribution grid operations typically rely on both centralized optimization and local non-optimal control techniques. As an alternative, distribution system operational practices can consider distributed optimization techniques that leverage communications among various neighboring agents to achieve optimal operation. With the rapidly increasing integration of distributed energy resources (DERs), distributed optimization algorithms are growing in importance due to their potential advantages in scalability, flexibility, privacy, and robustness relative to centralized optimization. Implementation of distributed optimization offers multiple challenges and also opportunities. This paper provides a comprehensive review of the recent advancements in distributed optimization for electric distribution systems and classifications using key attributes. Problem formulations and distributed optimization algorithms are provided for example use cases, including volt/var control, market clearing process, loss minimization, and conservation voltage reduction. Finally, this paper also presents future research needs for the applicability of distributed optimization algorithms in the distribution system.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Graph-based quantum response theory and shadow Born–Oppenheimer molecular dynamics

Graph-based linear scaling electronic structure theory for quantum-mechanical molecular dynamics simulations [A. M. N. Niklasson et al., J. Chem. Phys. 144, 234101 (2016)] is adapted to the most recent shadow potential formulations of extended Lagrangian Born–Oppenheimer molecular dynamics, including fractional molecular-orbital occupation numbers [A. M. N. Niklasson, J. Chem. Phys. 152, 104103 (2020) and A. M. N. Niklasson, Eur. Phys. J. B 94, 164 (2021)], which enables stable simulations of sensitive complex chemical systems with unsteady charge solutions. The proposed formulation includes a preconditioned Krylov subspace approximation for the integration of the extended electronic degrees of freedom, which requires quantum response calculations for electronic states with fractional occupation numbers. For the response calculations, we introduce a graph-based canonical quantum perturbation theory that can be performed with the same natural parallelism and linear scaling complexity as the graph-based electronic structure calculations for the unperturbed ground state. Further, the proposed techniques are particularly well-suited for semi-empirical electronic structure theory, and the methods are demonstrated using self-consistent charge density-functional tight-binding theory both for the acceleration of self-consistent field calculations and for quantum-mechanical molecular dynamics simulations. Graph-based techniques combined with the semi-empirical theory enable stable simulations of large, complex chemical systems, including tens-of-thousands of atoms.

74 ATOMIC AND MOLECULAR PHYSICS↗

Resilience assessment and planning in power distribution systems: Past and future considerations

High impact low probability (HILP) events such as hurricanes, heat waves, and floods have instigated widespread power outages and blackouts around the globe in the past decade. With the increasing challenges concerning the threats to the power distribution systems and the growing need to mitigate the impacts of the HILP events, resilience has become a crucial requirement for the power grid infrastructures. Numerous efforts have been made to define, measure, and characterize the resilience of power distribution systems. This study thoroughly reviews the state-of-the-art methods on the existing resilience evaluation framework and metrics. Here, the desirable characteristics of resilience metrics are highlighted, and the challenges associated with formulating, developing, and calculating such metrics are discussed. Next, we detail the state-of-the-art literature on planning solutions to ensure distribution system resilience. This paper aims to extract a deep insight into this challenging and critical research area and envision future opportunities that can guide the power distribution system operators/planners to formulate more effective mitigation strategies to enhance the resilience of power distribution systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Entanglement Renormalization for Quantum Field Theories with Discrete Wavelet Transforms

We propose an adaptation of Entanglement Renormalization for quantum field theories that, through the use of discrete wavelet transforms, strongly parallels the tensor network architecture of the Multiscale Entanglement Renormalization Ansatz (a.k.a. MERA). Our approach, called wMERA, has several advantages of over previous attempts to adapt MERA to continuum systems. In particular, (i) wMERA is formulated directly in position space, hence preserving the quasi-locality and sparsity of entanglers; and (ii) it enables a built-in RG flow in the implementation of real-time evolution and in computations of correlation functions, which is key for efficient numerical implementations. As examples, we describe in detail two concrete implementations of our wMERA algorithm for free scalar and fermionic theories in (1+1) spacetime dimensions. Possible avenues for constructing wMERAs for interacting field theories are also discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

A phase-field diffraction model for thermo-hydro-mechanical propagating fractures

This paper introduces a novel diffraction based thermo-hydraulic–mechanical (THM) model for fracture propagation using a phase-field fracture (PFF) approach. The key innovation of the THM-PFF model lies in its integrated treatment of four solution variables—displacements, phase-field, pressure, and temperature—each governed by a combination of conservation of momentum (mechanics problem), a variational inequality (constrained minimization problem), mass conservation (pressure problem), and energy conservation (temperature problem). This leads to a new formulation of a coupled variational inequality system. A major advancement is the development of an extended fixed-stress algorithm, where displacements, phase-field, pressures, and temperatures are solved in a staggered sequence. An important aspect of this work is the global coupling of pressures and temperatures across the domain using diffraction systems, with diffraction coefficients defined by material parameters weighted by the diffusive phase-field variable. To ensure robust local mass conservation, we employ enriched Galerkin finite elements (EG) for both pressure and temperature diffraction equations. By enriching the continuous Galerkin basis functions with discontinuous piecewise constants, EG accurately represents solution and parameter discontinuities while preserving local mass and energy conservation—crucial aspects for THM problems and realistic behavior. Moreover, the use of a predictor–corrector local mesh adaptivity scheme is employed, allowing the model to handle small phase-field length-scale parameters while maintaining high numerical accuracy and reasonable computational cost. Furthermore, these new model and algorithmic developments represent significant advances in the field and have been substantiated through rigorous numerical tests.

Diffraction systems↗

An efficient algorithm for incompressible N-phase flows

We present an efficient algorithm within the phase field framework for simulating the motion of a mixture of N (N⩾2) immiscible incompressible fluids, with possibly very different physical properties such as densities, viscosities, and pairwise surface tensions. The algorithm employs a physical formulation for the N-phase system that honors the conservations of mass and momentum and the second law of thermodynamics. We present a method for uniquely determining the mixing energy density coefficients involved in the N-phase model based on the pairwise surface tensions among the N fluids. Our numerical algorithm has several attractive properties that make it computationally very efficient: (i) it has completely de-coupled the computations for different flow variables, and has also completely de-coupled the computations for the (N−1) phase field functions; (ii) the algorithm only requires the solution of linear algebraic systems after discretization, and no nonlinear algebraic solve is needed; (iii) for each flow variable the linear algebraic system involves only constant and time-independent coefficient matrices, which can be pre-computed during pre-processing, despite the variable density and variable viscosity of the N-phase mixture; (iv) within a time step the semi-discretized system involves only individual de-coupled Helmholtz-type (including Poisson) equations, despite the strongly-coupled phase–field system of fourth spatial order at the continuum level; (v) the algorithm is suitable for large density contrasts and large viscosity contrasts among the N fluids. Extensive numerical experiments have been presented for several problems involving multiple fluid phases, large density contrasts and large viscosity contrasts. In particular, we compare our simulations with the de Gennes theory, and demonstrate that our method produces physically accurate results for multiple fluid phases. We also demonstrate the significant and sometimes dramatic effects of the gravity, density ratios, pairwise surface tensions, and drop sizes on the N-phase configurations and dynamics. The numerical results show that the method developed herein is capable of dealing with N-phase systems with large density ratios, large viscosity ratios, and pairwise surface tensions, and that it can be a powerful tool for studying the interactions among multiple types of fluid interfaces.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A moving discontinuous Galerkin finite element method with interface condition enforcement for compressible flows

A variation of moving discontinuous Galerkin finite element method with interface condition enforcement (MDG-ICE) is developed for solving the compressible Euler equations. The MDG-ICE method, originating from the work of Corrigan et al. [1], [2], [3], [4], is based on the space-time DG formulation, where both flow field and grid geometry are considered as independent variables and the conservation laws are enforced both on discrete elements and element interfaces. The element conservation laws are solved in the standard discontinuous solution space to determine conservative quantities, while the interface conservation is enforced using a variational formulation in a continuous space to determine discrete grid geometry. The resulting over-determined system of nonlinear equations arising from the MDG-ICE formulation can then be solved in a least-squares sense, leading to an unconstrained nonlinear least-squares problem that is regularized and solved by Levenberg-Marquardt method. A number of numerical experiments for both 1D unsteady and 2D steady state compressible flow problems are conducted to assess the accuracy and robustness of the MDG-ICE method. Numerical results obtained indicate that the MDG-ICE method is able to implicitly detect and track all types of discontinuities via interface conservation enforcement and satisfy the conservation law on both elements and interfaces via grid movement and grid management, demonstrating that an exponential rate of convergence for Sod and Lax-Harden shock tube problems can be achieved and highly accurate solutions without overheating to both double-rarefaction wave and Noh problems can be obtained.

97 MATHEMATICS AND COMPUTING↗

Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation

Here, extended Lagrangian Born–Oppenheimer molecular dynamics (XL-BOMD) in its most recent shadow potential energy version has been implemented in the semiempirical PyTorch-based software PySeQM. The implementation includes finite electronic temperatures, canonical density matrix perturbation theory, and an adaptive Krylov subspace approximation for the integration of the electronic equations of motion within the XL-BOMB approach (KSA-XL-BOMD). The PyTorch implementation leverages the use of GPU and machine learning hardware accelerators for the simulations. The new XL-BOMD formulation allows studying more challenging chemical systems with charge instabilities and low electronic energy gaps. The current public release of PySeQM continues our development of modular architecture for large-scale simulations employing semi-empirical quantum-mechanical treatment. Applied to molecular dynamics, simulation of 840 carbon atoms, one integration time step executes in 4 s on a single Nvidia RTX A6000 GPU.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fast-Charging Li-Ion Battery Enabled by an Acetonitrile-Based Electrolyte

Fast charging remains a critical challenge for current-generation lithium-ion batteries (LIBs), particularly in electric vehicle applications. Here, in this study, we present a highly conductive electrolyte formulation based on a ternary solvent system consisting of acetonitrile (AN), fluoroethylene carbonate (FEC), and ethylene carbonate (EC), combined with a tailored additive, lithium difluoro­(oxalato)­borate (LiDFOB). This electrolyte demonstrates significantly enhanced ionic conductivity and a higher Li + transference number, enabling accelerated Li + transport kinetics. The synergistic effect of the solvents and the additive promotes the formation of a robust, low-resistance, inorganic-rich solid-electrolyte-interphase (SEI) that effectively passivates the graphite surface and suppresses AN decomposition. As a result, the electrolyte substantially reduces internal cell resistance and overpotential, both of which are critical for reliable fast charging. These findings highlight the essential role of rational electrolyte design in addressing the limitations of fast-charging LIBs.

Wu, Dezhen [Argonne National Laboratory (ANL), Arg↗