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At least 577 records · Page 32

Experimental Validation of a Command and Control Traffic Detection Model

Network intrusion detection systems (NIDS) are commonly used to detect malware communications, including command-and-control (C2) traffic from botnets. NIDS performance assessments have been studied for decades, but mathematical modeling has rarely been used to explore NIDS performance. This paper details a mathematical model that describes a NIDS performing packet inspection and its detection of malware's C2 traffic. Here, the paper further describes an emulation testbed and a set of cyber experiments that used the testbed to validate the model. These experiments included a commonly used NIDS (Snort) and traffic with contents from a pervasive malware (Emotet). Results are presented for two scenarios: a nominal scenario and a “stressed” scenario in which the NIDS cannot process all incoming packets. Model and experiment results match well, with model estimates mostly falling within 95 % confidence intervals on the experiment means. Model results were produced 70-3000 times faster than the experimental results. Consequently, the model's predictive capability could potentially be used to support decisions about NIDS configuration and effectiveness that require high confidence results, quantification of uncertainty, and exploration of large parameter spaces. Furthermore, the experiments provide an example for how emulation testbeds can be used to validate cyber models that include stochastic variability.

mathematical model↗

Simulation Evaluation of a Large-Scale Implementation of Virtual-Phase Link-Based Model Predictive Control

Traffic congestion is a serious problem in the US, and traffic signal control is one of the effective solutions to congestion. Previous research on model predictive control (MPC)-based traffic signal control showed substantial benefits over conventional methods. This study focused on implementing MPC over a large-scale network with complex intersections and the impact of cycle length, network size, and imperfect state estimation on performances. This study implemented a virtual phase link (VPL)-based model predictive control method which used the number of vehicles in each VPL as input state variables and was suitable for National Electrical Manufacturing Association (NEMA) ring-barrier control. To test the impact of network size, the performance of distributed MPC (36 intersections in the network are divided into five subnetworks) was compared with that of MPC over the full network for a set of cycle lengths. To test the impact of imperfect state estimation, we synthetically infused estimation error and developed two scenarios, MPC-error and MPC-error narrow, which had higher and lower estimation errors, respectively. The performance of these MPC methods was compared with that of the existing time-of-day (TOD) method and an offline method that used Webster's method for split and MULTIBAND for cycle length and offset optimization. Trajectory and linkwise signal performance measures were collected from the simulation to evaluate performance. The distributed MPC method with perfect state estimation had the lowest delay and highest energy efficiency of all the methods. The performance of MPC decreased as the prediction inaccuracy increased. MPC-error had 7% and 11% more delay than MPC-error narrow in the morning and evening peaks, respectively. Overall, simulation results suggest that even with imperfect state estimation, MPC methods will outperform offline methods significantly.

large-scale simulation↗

Differentiable programming for online training of a neural artificial viscosity function within a staggered grid Lagrangian hydrodynamics scheme

Lagrangian methods to solve the inviscid Euler equations produce numerical oscillations near shock waves. A common approach to reducing these oscillations is to add artificial viscosity (AV) to the discrete equations. The AV term acts as a dissipative mechanism that attenuates oscillations by smearing the shock across a finite number of computational cells. However, AV introduces several control parameters that are not determined by the underlying physical model, and hence, in practice are tuned to the characteristics of a given problem. We seek to improve the standard quadratic-linear AV form by replacing it with a learned neural function that reduces oscillations relative to exact solutions of the Euler equations, resulting in a hybrid numerical-neural hydrodynamic solver. Because AV is an artificial construct that exists solely to improve the numerical properties of a hydrodynamic code, there is no offline ‘viscosity data’ against which a neural network can be trained before inserting into a numerical simulation, thus requiring online training. We achieve this via differentiable programming, i.e. end-to-end backpropagation or adjoint solution through both the neural and differential equation code, using automatic differentiation of the hybrid code in the Julia programming language to calculate the necessary loss function gradients. A novel offline pre-training step accelerates training by initializing the neural network to the default numerical AV scheme, which can be learned rapidly by space-filling sampling over the AV input space. We find that online training over early time steps of simulation is sufficient to learn a neural AV function that reduces numerical oscillations in long-term hydrodynamic shock simulations. These results offer an early proof-of-principle that online differentiable training of hybrid numerical schemes with novel neural network components can improve certain performance aspects existing in purely numerical schemes.

97 MATHEMATICS AND COMPUTING↗

Studying light–matter interactions and energy transfer at the nanoscale with a trapped–ion quantum computer

A grand challenge in materials sciences is to control energy transduction, transfer and dissipation at the nanoscale. Meeting this challenge requires progress in nanoscale fabrication and synthesis, but equally importantly, also progress in our understanding of how nanoscale structure influences these phenomena. Although detailed quantum mechanical models exist that capture the structure and physics of materials and molecular species, solving these models to calculate the relevant emergent phenomena, which often occur over vastly different time and energy scales, has so far proven difficult. In this project, we studied how to model energy transfer and light-matter interactions using trapped-ion quantum computers. Our studies focused on emulation of critical processes in natural systems, such as the well-known photosynthetic pigment-protein complexes responsible for capturing and transducing light to electrons. In addition, we implemented proof-of-principle experiments demonstrating that such calculations are possible on trapped-ion quantum computing hardware. These studies and experiments pave the way to investigate energy transport and transduction in a detail not accessible with classical computing technologies. We expect that our studies will allow to extract important guiding principles on how to improve the efficiency of nano-scale light-harvesting and transduction devices.

36 MATERIALS SCIENCE↗

Quantum microgrid state estimation

This paper investigates the feasibility and efficiency of quantum-circuit-based algorithms for microgrid state estimation. Here, our new contributions include: (1) a general quantum state estimation (GQSE) formulation is devised for swing-bus-contained microgrids through the quantized Gaussian–Newton iteration, (2) a preconditioned quantum linear solver (PQLS) is developed for tackling the ill-conditioned GQSE with limited quantum resources, and (3) an enhanced quantum state estimation (EQSE) algorithm is further established for hierarchical-control-based microgrids with exogenous disturbances. Extensive case studies demonstrate the correctness of GQSE, PQLS and EQSE in two typical microgrids. The robustness and convergence performance of EQSE are also verified.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Time-Varying Output Delay Compensation-A Model-Free Approach and its Application on Cooperative On-Ramp Merging

This paper presents a model-free approach to compensate for time-varying output delay in networked control systems. The proposed architecture combines a model-free observer and the Smith predictor. The model-free observer estimates the current state while handling modeling errors and uncertainties of the system. The Smith predictor moves the effect of time delay outside the control closed-loop using the estimated delayed output and the actual output of the plant. The proposed method is applied to a cooperative on-ramp merging problem. First, an ultra-local model predictive control is implemented to provide a computationally efficient online speed planner agnostic to the vehicle dynamics. After that, a model-free observer is designed to estimate the current state. Finally, the proposed architecture is tested against a time-varying output delay with an upper bound of 200 milliseconds. The results demonstrate the effectiveness of the proposed method with improved tracking of intervehicle distance.

Waleed khan, Muhammad [The University of Texas at ↗

Structurally Driven Selective Adsorption of Hydrocarbons by Metal Substitution in Isostructural Rare-Earth Metal–Organic Frameworks

The design and realization of highly selective nanoporous materials are necessary to target critical separations across industries. By leveraging pore size, pore shape, and linker functionalization, the design of nanoporous solid adsorbents will enable the rapid production of energy efficient separation materials for high-value gas mixtures. This study uses a combination of modeling, synthesis, and gas adsorption testing to investigate a new class of small-pore isostructural rare-earth (RE) 2,5-dihydroxyterephthalic acid (DOBDC) metal–organic frameworks (MOFs) (RE: Pr-, Gd-, Er-, Yb; DOBDC = 2,5-dihydroxyterephthalic acid) and their adsorption selectivity for acetylene/ethylene mixtures. Density functional theory simulations identified that selective binding of acetylene over ethylene in the Gd-, Er-, and Yb-DOBDC MOFs was due to hydrogen-bonding between acetylene and the linker hydroxyl. Adsorption experiments validated the computational results by identifying mechanisms that control the acetylene/ethylene adsorption selectivity and high acetylene adsorption. Furthermore, dynamic column breakthrough experiments with the Gd-DOBDC MOF validated the simulations and indicated that ethylene can be separated from acetylene in a mixture containing 1 vol % acetylene and 39 vol % ethylene (balance argon). In conclusion, the results highlight the complexity of gas binding in functional porous materials and how combining modeling and experiment enables a fundamental understanding of gas–framework interactions that can be leveraged for the design of future separation materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Controlling P–C/C–H Bond Cleavage in Nickel Bis(diphosphine) Complexes: Reactivity Scope, Mechanism, and Computations

The synthesis of heteroleptic [Ni(P 2 N 2 )(diphosphine)][BF 4 ] 2 complexes and the cleavage of P–C and C–H bonds of the P 2 N 2 ligand in those complexes are reported here. The products are five-coordinate complexes in which Ni–C and P–H bonds have formed to give a cyclic moiety containing Ni–CH$=$NR 2 . The reactivity of [Ni(P 2 N 2 )(diphosphine)][BF 4 ] 2 complexes is influenced by the rigidity of the diphosphine, the steric effect of the substituents, and length of the carbon linker of the diphosphine ligands. Diphosphine ligands bearing a rigid backbone (e.g., dmpbz, 1,2-bis(dimethylphosphino)benzene) or aromatic substituents (e.g., dppe, 1,2-bis(diphenylphosphino)ethane) react with [Ni(P t Bu 2 N Bn 2 )(CH 3 CN) 2 ][BF 4 ] 2 to give P–C/C–H bond cleavage products. Both [Ni(P t Bu 2 N Bn 2 )(dmpe)(MeCN)][BF 4 ] 2 and [Ni(P t Bu 2 N Bn 2 )(dmpm)(MeCN)][BF 4 ] 2 (dmpm = 1,2-bis(dimethylylphosphino)methane) were prepared by the reaction of [Ni(P t Bu 2 N Bn 2 )(CH 3 CN) 2 ][BF 4 ] 2 with the corresponding diphosphine ligands. [Ni(P t Bu 2 N Bn 2 )(dmpe)(MeCN)][BF 4 ] 2 readily undergoes P–C/C–H bond cleavage in nitromethane. In sharp contrast, [Ni(P t Bu 2 N Bn 2 )(dmpm)][BF 4 ] 2 is stabilized by dmpm, a diphosphine with small bite angle, and does not show P–C/C–H bond cleavage reactivity. Computational results show that for complexes bearing less bulky diphosphine ligands, such as dmpm, the barriers for the rate-determining transition states are in some examples higher than 30 kcal/mol with the M06 functional, higher than those for complexes bearing more rigid or more bulky ligands, consistent with experimental studies. The calculated barriers for the first transition state correlated with increased values of the dihedral angle formed by the two NiP 2 planes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Direct implicit and explicit energy-conserving particle-in-cell methods for modeling of capacitively coupled plasma devices

Achieving large-scale kinetic modeling is a crucial task for the development and optimization of modern plasma devices. With the trend of decreasing pressure in applications, such as plasma etching, kinetic simulations are necessary to self-consistently capture the particle dynamics. The standard, explicit, electrostatic, momentum-conserving particle-in-cell method suffers from restrictive stability constraints on spatial cell size and temporal time step, requiring resolution of the electron Debye length and electron plasma period, respectively. This results in a very high computational cost, making the technique prohibitive for large volume device modeling. We investigate the direct implicit algorithm and the explicit energy conserving algorithm as alternatives to the standard approach, both of which can reduce computational cost with a minimal (or controllable) impact on results. These algorithms are implemented into the well-tested EDIPIC-2D and LTP-PIC codes, and their performance is evaluated via 2D capacitively coupled plasma discharge simulations. The investigation reveals that both approaches enable the utilization of cell sizes larger than the Debye length, resulting in a reduced runtime, while incurring only minor inaccuracies in plasma parameters. The direct implicit method also allows for time steps larger than the electron plasma period; however, care must be taken to avoid numerical heating or cooling. It is demonstrated that by appropriately adjusting the ratio of cell size to time step, it is possible to mitigate this effect to an acceptable level.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Tree tensor network hierarchical equations of motion based on time-dependent variational principle for efficient open quantum dynamics in structured thermal environments

In this work, we introduce an efficient method, TTN-HEOM, for exactly calculating the open quantum dynamics for driven quantum systems interacting with highly structured bosonic baths by combining the tree tensor network (TTN) decomposition scheme with the bexcitonic generalization of the numerically exact hierarchical equations of motion (HEOM). The method yields a series of quantum master equations for all core tensors in the TTN that efficiently and accurately capture the open quantum dynamics for non-Markovian environments to all orders in the system–bath interaction. These master equations are constructed based on the time-dependent Dirac–Frenkel variational principle, which isolates the optimal dynamics for the core tensors given the TTN ansatz. The dynamics converges to the HEOM when increasing the rank of the core tensors, a limit in which the TTN ansatz becomes exact. We introduce TENSO, tensor equations for non-Markovian structured open systems, as a general-purpose Python code to propagate the TTN-HEOM dynamics. We implement three general propagators for the coupled master equations: two fixed-rank methods that require a constant memory footprint during the dynamics and one adaptive-rank method with a variable memory footprint controlled by the target level of computational error. We exemplify the utility of these methods by simulating a two-level system coupled to a structured bath containing one Drude–Lorentz component and eight Brownian oscillators, which is beyond what can presently be computed using the standard HEOM. Our results show that the TTN-HEOM is capable of simulating both dephasing and relaxation dynamics of driven quantum systems interacting with structured baths, even those of chemical complexity, with an affordable computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Ethical considerations in infectious disease modelling for public health policy: the case of school closures

Mathematical models of infectious diseases are frequently used as a tool to support public health policy and decisions around the implementation of interventions such as school closures. However, most publications on policy-relevant modelling lack an ethical framework and do not explicitly consider the ethical implications of the work. This creates a risk that the unintended consequences of interventions are overlooked or that models are used to justify decisions that are inconsistent with public health ethics. In this article, we focus on the case study of school closures as a commonly modelled intervention against pandemic influenza, COVID-19 and other infectious disease threats. We briefly review some of the key concepts in public health ethics and describe approaches to modelling the effects of school closures. We then identify a series of ethical considerations involved in modelling school closures. These include accounting for population heterogeneity and inequalities; including a diversity of viewpoints and expertise in model design; considering the distribution of benefits and harms; and model transparency and contextualization. Furthermore, we conclude with some recommendations to ensure that policy-relevant modelling is consistent with some key ethics values.

97 MATHEMATICS AND COMPUTING↗

Latent diffusion can map beam loss to two-dimensional phase-space projections

Beam loss monitors (BLMs) and beam current monitors (BCMs) are ubiquitous at particle accelerators around the world. These simple devices provide noninvasive high-level beam measurements but give no insight into the detailed 6D (𝑥,𝑦,𝑧,𝑝 𝑥 ,𝑝 𝑦 ,𝑝 𝑧 ) beam phase-space distributions or dynamics. We show that generative conditional latent diffusion models can learn intricate patterns to solve the extreme inverse problem of mapping waveforms of tens of BLMs or BCMs along an accelerator to detailed 2D projections of a charged particle beam’s 6D phase-space density. This transformational method can be used at any particle accelerator to transform simple noninvasive devices into detailed beam phase-space diagnostics. We demonstrate this concept via multiparticle simulations of the high-intensity beam in the kilometer-long Los Alamos Neutron Science Center linear proton accelerator.

43 PARTICLE ACCELERATORS↗

Time Sequence Machine Learning-Based Data Intrusion Detection for Smart Voltage Source Converter-Enabled Power Grid

Smart inverters of distributed energy resources can enable cloud computing, condition monitoring, result visualization, remote control, and peer-to-peer energy trading in advanced power systems. However, the advent of data injection attacks in the communication architecture can alter measurement characteristics of power grids and have devastating consequences. In this article, we propose a time sequence machine learning-based anomaly detection methodology for detecting cyber intrusion into control signal setpoints and dc voltage signal measurement bias of the voltage source converter (VSC) in wind generators. We first investigated the effects of four types of denial of service, tampering signal, and stealthy-type data intrusion attacks on smart VSCs and overall wind farms. We then proposed a novel time sequence machine learning-based intrusion detection framework that can be implemented to detect different cyberattacks in the VSCs. The performance of the proposed framework has been compared with that of autoencoder and clustering-based intrusion detection framework. The proposed framework was validated by using the IEEE 39 bus power system in the presence of four wind farms in different locations. Using several metrics for intrusion detection performance, we validated the effectiveness of the proposed framework.

42 ENGINEERING↗

Controllable Reset Behavior in Domain Wall–Magnetic Tunnel Junction Artificial Neurons for Task-Adaptable Computation

Neuromorphic computing with spintronic devices has been of interest due to the limitations of CMOS-driven von Neumann computing. Domain wall–magnetic tunnel junction (DW-MTJ) devices have been shown to be able to intrinsically capture biological neuron behavior. Edgy-relaxed behavior, where a frequently firing neuron experiences a lower action potential threshold, may provide additional artificial neuronal functionality when executing repeated tasks. In this letter, we demonstrate that this behavior can be implemented in DW-MTJ artificial neurons via three alternative mechanisms: shape anisotropy, magnetic field, and current-driven soft reset. Using micromagnetics and analytical device modeling to classify the Optdigits handwritten digit dataset, we show that edgy-relaxed behavior improves both classification accuracy and classification rate for ordered datasets while sacrificing little to no accuracy for a randomized dataset. This letter establishes methods by which artificial spintronic neurons can be flexibly adapted to datasets.

42 ENGINEERING↗

Cyber-Physical Security and Resiliency Analysis Testbed for Critical Microgrids with IEEE 2030.5: Preprint

IEEE 2030.5, also known as the Common Smart Inverter Standard (CSIP) is a protocol that specifies the interface between the end user and the smart grid. This standard was proposed recently, and provides many functions which if implemented incorrectly might lead to vulnerabilities. This paper proposes a cyber-physical microgrid testbed using OpenDSS and IEEE 2030.5 that can be used to study the performance of the CSIP protocol various scenarios. For critical microgrid installations, it is essential that the critical loads are served in spite of multiple contingencies. A resiliency analysis is performed for a military microgrid to study its performance and the results are analyzed.

CVSS↗

Biomanufacturing and Scale-Up: Pathways to Biochemicals, Biofuels, and Biomaterials

Advancing the bioeconomy requires the development of large-scale microbial bioprocesses capable of converting waste carbon streams into biofuels, biochemicals, and biomaterials at industrially relevant scales. While biomanufacturing has been successfully demonstrated at the laboratory scale for a wide range of chemicals, only a few have reached industrial-scale production. This is partly due to the inherent complexity of microbial systems, which rely on living cells with intricate metabolic pathways that are highly sensitive to environmental changes, making large-scale production difficult to optimize and predict. As a result, scaling-up bioprocesses remains a high-stakes challenge that requires deeper exploration. This involves integrating feedstock and microbial selection, upstream and downstream processes, and computational modelling, among other research efforts. Bulk and specialty chemicals derived from biological processes also face competition from fossil-based production routes, which have been refined through decades of technological advancements. While biologically derived molecules may offer more environmentally friendly production pathways than traditional chemical manufacturing, their widespread adoption depends on achieving cost parity-or superiority-relative to fossil-based methods. This emphasizes the importance of holistic research, including techno-economic analyses and life cycle assessments, to ensure both economic viability and environmental sustainability. This editorial and special issue explores state-of-the-art strategies for converting waste carbon sources into valuable products. It discusses how enzymes, single microbes (e.g., extremophiles), and microbiomes (e.g., through division of labor) can be integrated with upstream and downstream process innovations-such as consolidated bioprocessing and in situ product recovery-to improve the efficiency and scalability of biomanufacturing. The editorial further highlights the role of computational modelling in understanding, predicting, and controlling bioprocess performance across scales, and concludes by emphasizing the importance of techno-economic modelling to identify technologies that can move to market.

09 BIOMASS FUELS↗