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At least 145 records · Page 8

Cascading economic losses from port disruptions under capacity constrained multimodal freight networks

This study quantifies how throughput disruptions at major seaports cascade through capacity-constrained multimodal freight networks and interregional production systems. We couple an agent-based model (ABM) multimodal freight simulation that resolves rerouting, terminal queueing, and inventory drawdown under binding modal and facility capacities with a multiregional output loss input-output (MRIIM) model that propagates realized delivery shortfalls across regions and sectors. The framework is demonstrated for the Port of Los Angeles using Freight Analysis Framework flows and Bureau of Economic Analysis input-output accounts and is evaluated over a 52-week horizon under deterministic sector targeted shocks and stochastic disruption realizations with uncertain severity and duration. Results indicate nonlinear amplification: realized national losses concentrate in manufacturing and transportation/warehousing even when exogenous port shocks are dispersed, suggesting that congestion spillback and limited short-run substitution can dominate the initial shock allocation. We further evaluate a tabular reinforcement-learning (Q-learning) intervention layer that selects among a small set of implementable system level levers (truck-to-rail and truck-to-barge shift settings) without overriding shipper routing, finding that such interventions reduce total losses for moderate disruptions but yield diminishing returns once substitute modes approach capacity. By linking operational freight behavior to system wide impacts under uncertainty, the proposed ABM-MRIIM pipeline provides a reusable workflow for port disruption stress testing, identification of structurally critical sectors/corridors, and evaluation of resilience interventions under realistic capacity limits.

42 ENGINEERING↗

Metabolic interactions shape emergent biofilm structures in a conceptual model of gut mucosal bacterial communities

Abstract The gut microbiome plays a major role in human health; however, little is known about the structural arrangement of microbes and factors governing their distribution. In this work, we present an in silico agent-based model (ABM) to conceptually simulate the dynamics of gut mucosal bacterial communities. We explored how various types of metabolic interactions, including competition, neutralism, commensalism, and mutualism, affect community structure, through nutrient consumption and metabolite exchange. Results showed that, across scenarios with different initial species abundances, cross-feeding promotes species coexistence. Morphologically, competition and neutralism resulted in segregation, while mutualism and commensalism fostered high intermixing. In addition, cooperative relations resulted in community properties with little sensitivity to the selective uptake of metabolites produced by the host. Moreover, metabolic interactions strongly influenced colonization success following the invasion of newcomer species. These results provide important insights into the utility of ABM in deciphering complex microbiome patterns.

Biotechnology & Applied Microbiology↗

Understanding Group/Party Affiliation Using Social Networks and Agent-Based Modeling

The dynamics of group affiliation and group dispersion is a concept that is most often studied in order for political candidates to better understand the most efficient way to conduct their campaigns. While political campaigning in the United States is a very hot topic that most politicians analyze and study, the concept of group/party affiliation presents its own area of study that producers very interesting results. One tool for examining party affiliation on a large scale is agent-based modeling (ABM), a paradigm in the modeling and simulation (M&S) field perfectly suited for aggregating individual behaviors to observe large swaths of a population. For this study agent based modeling was used in order to look at a community of agents and determine what factors can affect the group/party affiliation patterns that are present. In the agent-based model that was used for this experiment many factors were present but two main factors were used to determine the results. The results of this study show that it is possible to use agent-based modeling to explore group/party affiliation and construct a model that can mimic real world events. More importantly, the model in the study allows for the results found in a smaller community to be translated into larger experiments to determine if the results will remain present on a much larger scale.

Campbell, Kenyth↗

Evaluation of 6-OxP-CD, an Oxime-based cyclodextrin as a viable medical countermeasure against nerve agent poisoning: Experimental and molecular dynamic simulation studies on its inclusion complexes with cyclosarin, soman and VX

The ability of the cyclodextrin-oxime construct 6-OxP-CD to bind and degrade the nerve agents Cyclosarin (GF), Soman (GD) and S -[2-[Di(propan-2-yl)amino]ethyl] O -ethyl methylphosphonothioate (VX) has been studied using 31 P-nuclear magnetic resonance (NMR) under physiological conditions. While 6-OxP-CD was found to degrade GF instantaneously under these conditions, it was found to form an inclusion complex with GD and significantly improve its degradation (t 1/2 ~ 2 hrs) relative over background (t 1/2 ~ 22 hrs). Consequently, effective formation of the 6-OxP-CD:GD inclusion complex results in the immediate neutralization of GD and thus preventing it from inhibiting its biological target. In contrast, NMR experiments did not find evidence for an inclusion complex between 6-OxP-CD and VX, and the agent’s degradation profile was identical to that of background degradation (t 1/2 ~ 24 hrs). As a complement to this experimental work, molecular dynamics (MD) simulations coupled with Molecular Mechanics-Generalized Born Surface Area (MM-GBSA) calculations have been applied to the study of inclusion complexes between 6-OxP-CD and the three nerve agents. These studies provide data that informs the understanding of the different degradative interactions exhibited by 6-OxP-CD with each nerve agent as it is introduced in the CD cavity in two different orientations (up and down). For its complex with GF, it was found that the oxime in 6-OxP-CD lies in very close proximity (P GF …O Oxime ~ 4–5 Å) to the phosphorus center of GF in the ‘down GF ’ orientation for most of the simulation accurately describing the ability of 6-OxP-CD to degrade this nerve agent rapidly and efficiently. Further computational studies involving the center of masses (COMs) for both components (GF and 6-OxP-CD) also provided some insight on the nature of this inclusion complex. Distances between the COMs (ΔCOM) lie closer in space in the ‘down GF ’ orientation than in the ‘up GF ’ orientation; a correlation that seems to hold true not only for GF but also for its congener, GD. In the case of GD, calculations for the ‘down GD ’ orientation showed that the oxime functional group in 6-OxP-CD although lying in close proximity (P GD …O Oxime ~ 4–5 Å) to the phosphorus center of the nerve agent for most of the simulation, adopts another stable conformation that increase this distance to ~ 12–14 Å, thus explaining the ability of 6-OxP-CD to bind and degrade GD but with less efficiency as observed experimentally (t 1/2 ~ 4 hr. vs. immediate). Lastly, studies on the VX:6-OxP-CD system demonstrated that VX does not form a stable inclusion complex with the oxime-bearing cyclodextrin and as such does not interact in a way that is conducive to an accelerated degradation scenario. Collectively, these studies serve as a basic platform from which the development of new cyclodextrin scaffolds based on 6-OxP-CD can be designed in the development of medical countermeasures against these highly toxic chemical warfare agents.

60 APPLIED LIFE SCIENCES↗

Hybrid-RL-MPC4CLR (Hybird-Reinforcement-Learning-Model-Predictive-Control-for-Reserve-Policy-Assisted-Critical-Load-Restoration-in-Distribution-Grids)

Hybrid-RL-MPC4CLR was developed as a hybrid controller for active distribution grid critical load restoration, combining deep reinforcement learning (RL) and model predictive control (MPC) aiming at maximizing total restored load following an extreme event. The RL determines a policy for quantifying operating reserve requirements, thereby hedging against uncertainty, while the MPC models grid operations incorporating the RL policy actions (i.e., reserve requirements), renewable (wind and solar) power predictions, and load demand forecasts. The developers formulated the reserve requirement determination problem as a sequential decision-making problem based on the Markov Decision Process (MDP) and design an RL learning environment based on the OpenAI Gym framework and MPC simulation. The RL agent reward and MPC objective function aim to maximize and monotonically increase total restored load and minimize load shedding and renewable power curtailment. The software is developed using various software packages in Python. The MPC's optimal power flow (OPF) model is implemented using the Pyomo package, the RL simulation environment is implemented using the MPC simulation with various scenarios of renewable energy and load demand profiles and power outage beginning times, based on the OpenAI Gym framework. The RL agent training is performed using the RLlib Ray package. The RL algorithm is trained offline using historical forecasts of renewable generation and load demand profiles. Simulation analysis and performance tests are conducted using a modified IEEE 13-bus distribution test feeder containing wind turbine, photovoltaic, microturbine, and battery.

Eseye, Abinet Tesfaye↗

DSS-SimPy-RL (Open-DSS and SimPy based Cyber-Physical RL environment) [SWR-23-29]

Recently, numerous data-driven approaches to control an electric grid using machine learning techniques have been investigated. With the advancement of reinforcement learning (RL) based techniques, gradually the conventional optimization based solvers are being replaced with RL approach where there is uncertainty in the environment such as renewable generation or cyber system emulation. However, to train an agent efficiently, it requires numerous interactions with an environment to learn the best policies. There are numerous RL environments for the power systems based on some well-known simulators, similarly there are environment for communication domains. While majority of the cyber emulators are based in an UNIX environment, the power simulators are based in the Windows-based operating system, the generation of cyber-physical mixed domain RL environment has been challenging. Existing co-simulation methods are efficient but resource and time intensive to generate large scale data set for training RL agents. Hence, this software focuses on development and validation of a mixed domain RL environment using Open DSS for the physical side and leverages a discrete event simulator python package, SimPy, for cyber-side emulation which is Operating Systems agnostic. Further utilizing this software co-simulation and training RL agents for re-routing based resilient control for network reconfiguration and volt-var control in power distribution feeder are performed.

Sahu, Abhijeet↗

Development and Validation of a Simulation Testbed for the Intelligent Building Agents Laboratory (IBAL) Using TRNSYS

This paper documents the development and validation of a dynamic primary cooling and thermal storage system simulation testbed. The system simulation testbed, sIBAL, is based on the Intelligent Building Agents Laboratory (IBAL) at the National Institute of Standards and Technology (NIST), which is a research infrastructure and testbed for the development, evaluation, and demonstration of intelligent control algorithms. The sIBAL testbed developed in this project will serve as a virtual twin of the real facility for future control algorithm development. The details of the methodologies used to develop and validate the simulation testbed, which replicates the dynamic behaviors of the primary cooling and ice storage system in the IBAL facility, are presented. The simulation testbed was developed in TRNSYS using built-in component models and MATLAB functions to replicate the two water-cooled chillers, a thermal storage tank, pumps, valves and other components for four different operation modes. Experiments on IBAL components were designed and executed to generate experimental data for model development and verification of the simulation platform. The validation of the simulation results was carried out in two phases: 1) independent component simulations for the chillers and thermal storage tank, and 2) a combined testbed simulation of the entire hydronic system. Comparison of simulation results to the experimental data obtained from the IBAL facility showed errors within 1 °C for the temperatures outputs of both the chiller and the thermal storage model. The error is within an acceptable range for further intelligent control algorithms development. The findings from the study are summarized and presented along with areas where additional research is needed. In addition, data filtering procedures and model refinement measures utilized to improve the accuracy and accelerate the computation time of the simulation are presented.

cooling systems↗

Application of Machine Learning Techniques to an Agent-Based Model of Pantoea

Agent-based modeling (ABM) is a powerful simulation technique which describes a complex dynamic system based on its interacting constituent entities. While the flexibility of ABM enables broad application, the complexity of real-world models demands intensive computing resources and computational time; however, a metamodel may be constructed to gain insight at less computational expense. Here, we developed a model in NetLogo to describe the growth of a microbial population consisting of Pantoea . We applied 13 parameters that defined the model and actively changed seven of the parameters to modulate the evolution of the population curve in response to these changes. We efficiently performed more than 3,000 simulations using a Python wrapper, NL4Py . Upon evaluation of the correlation between the active parameters and outputs by random forest regression, we found that the parameters which define the depth of medium and glucose concentration affect the population curves significantly. Subsequently, we constructed a metamodel, a dense neural network, to predict the simulation outputs from the active parameters and found that it achieves high prediction accuracy, reaching an R 2 coefficient of determination value up to 0.92. Our approach of using a combination of ABM with random forest regression and neural network reduces the number of required ABM simulations. The simplified and refined metamodels may provide insights into the complex dynamic system before their transition to more sophisticated models that run on high-performance computing systems. The ultimate goal is to build a bridge between simulation and experiment, allowing model validation by comparing the simulated data to experimental data in microbiology.

59 BASIC BIOLOGICAL SCIENCES↗

The Umbra Simulation and Integration Framework Applied to Emergency Response Training

The Mine Emergency Response Interactive Training Simulation (MERITS) is intended to prepare personnel to manage an emergency in an underground coal mine. The creation of an effective training environment required realistic emergent behavior in response to simulation events and trainee interventions, exploratory modification of miner behavior rules, realistic physics, and incorporation of legacy code. It also required the ability to add rich media to the simulation without conflicting with normal desktop security settings. Our Umbra Simulation and Integration Framework facilitated agent-based modeling of miners and rescuers and made it possible to work with subject matter experts to quickly adjust behavior through script editing, rather than through lengthy programming and recompilation. Integration of Umbra code with the WebKit browser engine allowed the use of JavaScript-enabled local web pages for media support. This project greatly extended the capabilities of Umbra in support of training simulations and has implications for simulations that combine human behavior, physics, and rich media.

Hamilton, Paul Lawrence↗

Exploring impacts of electricity tariff on charging infrastructure planning: An activity-based approach

In the past decade, electric vehicles (EVs) have gained popularity for their efficiency and environmental benefits. Advances in battery technology and charging equipment have yielded long-range EVs and fast-charging. However, many major cities lack adequate charging infrastructure for daily EV use. This study addresses this gap by integrating activity-based modeling, charging behavior simulation, and charging infrastructure optimization. The research utilizes the POLARIS agent-based transportation model to accurately capture user activities, trip patterns, and traffic flows. Additionally, the study investigates the impact of fixed and spatiotemporal electricity rate distributions on optimal charging infrastructure deployment. The framework is applied to the Chicago regional area network and analyzed under various EV ownership scenarios. Further, the results reveal significant impacts of the charging pricing strategy on user decision-making and charging demand distribution. There is also a need for consistent pricing policies in charging infrastructure planning and operational phases to avoid drops in service quality.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

An ontology to represent synthetic building occupant characteristics and behavior

Since the introduction of the occupant behavior Drivers-Needs-Actions-Systems (DNAS) framework in 2013, researchers have used the framework or further developed it based on their case studies, which include efforts to collect new data on occupant behaviors. The effort is often costly for the relatively few new data points added. Problems emerge when the already collected data do not meet the modelers' interoperability requirements. Previous studies addressed this issue by developing more sophisticated ontologies that enable integration with other datasets and synthetic data methodologies that would meet unique research applications. This paper presents an extension of the DNAS framework for the representation of synthetic occupant data to support various applications and use cases across the building life cycle. An agent-based modeling application is one of our motivations that requires more elaborate characteristics of an occupant-agent or a group-of-agent. The extension, built upon a review of the literature, introduces new elements to the framework that fall into five categories, including socio-economic, geographical location, activities, subjective values, and individual and collective adaptive actions. On-going research includes identifying occupant datasets and developing data fusion methods to generate synthetic occupants, as well as to demonstrate its applications in agent-based modeling coupled with building performance simulation.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

A framework for integrated dispatching and charging management of an autonomous electric vehicle ride-hailing fleet

The convergence of electrification and automated driving will introduce opportunities to improve the operation and energy-efficiency of transportation systems. This paper discusses the challenges of dispatching autonomous electric vehicles (AEVs) in a ride-hailing fleet and their interactions with charging infrastructure. An integrated decision-making framework for dispatching and charging has been proposed using system optimization approaches. An agent-based platform has been developed for simulating and testing the proposed methods. A case study using New York City taxi data has been performed with different fleet sizes, dispatching strategies, and charging networks. Advantages of optimization-based approaches for AEV fleet management have been studied and demonstrated, for example, for a fleet of 1,750 AEVs to meet 100,000 daily requests, optimization-based centralized fleet management would result in 14% more ride requests satisfied and 43% fewer zero-occupancy miles traveled than if AEVs make independent decisions based on heuristic strategy. Benefits on reducing fleet size and charging downtime from optimization approaches are also comprehensively illustrated.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Thermal and concentration effects on 1 H NMR relaxation of Gd 3+ -aqua using MD simulations and measurements

We report gadolinium-based contrast agents are key in clinical MRI for enhancing the longitudinal NMR relativity (r 1 ) of hydrogen nuclei ( 1 H) in water and improving the contrast among different tissues. The importance of MRI in clinical practice cannot be gainsaid, yet the interpretation of MRI relies on models with severe assumptions, reflecting a poor understanding of the molecular-scale relaxation processes. In a step towards building a clearer understanding of the relaxation processes, here we investigate thermal and concentration effects on r 1 of the Gd 3+ -aqua complex using both semi-classical molecular dynamics (MD) simulations and measurements. We follow the MD simulation approach recently introduced by [Singer et al., Phys. Chem. Chem. Phys., 2021, 23, 20974], in which no NMR relaxation model or free-parameter is assumed to predict r 1 , thereby bringing new insights into the physics of r 1 on a molecular scale. We expand the autocorrelation function G(t) in terms of molecular modes and determine the thermal activation energies of the two largest modes, both of which are consistent with the range of literature values for rotational diffusion. We also determine the activation energies for translational diffusion and low-field electron-spin relaxation, both of which are consistent with the literature. Furthermore, we validate the MD simulations at human body temperature and concentrations of the paramagnetic ion used in clinical MRI, and we quantify the uncertainties in both simulations and measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Closing the Loops on Solar Photovoltaics Modules: An Agent-Based Modeling Approach for the Study of Circular Economy Strategies

Solar photovoltaics (PV) installed capacity have grown exponentially since the early 2000s (average annual growth rate of 50%). With 4,700 GW projected installed capacity by 2050, the volume of PV panels waste is also expected to become substantial. Though renewables are a sine qua non to the establishment of a truly circular economy (CE), the issue arising from their end-of-life management needs to be resolved. The management of PV end-of-life also represent a singular opportunity to create value, from recovered valuable, rare or critical materials (e.g. silver, tellurium, indium). Moreover, the PV case illustrates some of the current barriers to CE; for instance, the need for a common definition of waste (PV are defined as e-waste in the European Union but as general waste in the United States) and potential loss of innovations' advantages (PV average efficiency has continuously grown the past 10 years). In this study, an agent-based modeling (ABM) approach is proposed to simulate PV end-of-life management in the United States. The model explores how the decisions of the various actors involved in handling PV waste affect the quantities of PV that are reused, recycled, or land-filled. In the model, manufacturers, residential, and nonresidential PV owners, installers, and recyclers are represented by agents while governmental policies and regulations are treated as exogenous variables. PV-market data are used to define agents' characteristics (e.g., installed PV capacities or producing costs). Agents' decision rules draw on the literature related to industrial symbiosis (IS) and peoples' waste behaviors as they appear as the most widely used model to implement CE principles at a meso level. Specifically, the concepts of mutual trust between IS actors and knowledge about the IS philosophy are yielded to define the agents' decision process. The primary outputs of the ABM are the costs and volume of waste associated with each end-of-life pathway. Preliminaries results indicate recycling of residential PV is affected by the cost, perceived difficulty of recycling behaviors, and social norms. Moreover, the type of network connecting agents and the initial recycling rate strongly influence results. The model also highlights the crucial role of recycling behavior adoption: in case of early failure of PV, recycled volumes increase by about 40%. This represents an additional 5.7 billion USD from potential recovered silver. Finally, although results for the PV case are presented here, the developed ABM aims at being a general tool for the study of CE strategies and the CE transition. Furthermore, steps of this research include extending the model to encompass circular economy strategies (e.g., design for recycling or lifetime extension) and validating its general architecture from various case studies.

14 SOLAR ENERGY↗

Firm Synthesizer and Supply-chain Simulator (SynthFirm) v1.0

SynthFirm is a large-scale agent-based freight demand model which generates a complete synthetic population of firms in the U.S. and the business-to-business commodity flows between them. Using publicly available data sources as inputs, SynthFirm simulates detailed firm and fleet characteristics, commodity production and consumption, formation of supply chains, and selection of shipping modes, all of which are essential drivers of commodity flow at a disaggregate level.

Xu, Xiaodan↗

Firm Synthesizer and Supply-chain Simulator (SynthFirm) v2.0

SynthFirm is a national-scale agent-based freight demand model which generates a complete synthetic population of firms in the U.S. and the business-to-business commodity flows between them. Using publicly available data sources as inputs, SynthFirm simulates detailed firm and fleet characteristics, commodity production and consumption, formation of supply chains, and selection of shipping modes, all of which are essential drivers of commodity flow at a disaggregate level. The SynthFirm 2.0 version includes national commercial vehicle fleet generation, international trade simulation and automized model validation pipeline, which allows seemless deployment across the nation and build a comprehensive freight inventories at national scale or for selected region.

Yang, Hung-Chia [Lawrence Berkeley National Labora↗

Graphical User Interface (GUI) Implementation for Agent-Based Microbial Radiobiology Model

Sending human life past the Low Earth Orbit (LEO) to explore the Moon and Mars will be challenging. The Earth’s magnetic field naturally protects life from deep-space particle radiation such as Galactic Cosmic Rays (GCR) and Solar Particle Events (SPE); these will pose health risks to humans in deep space. Research has been done to investigate these effects, like BioSentinel, the first biological CubeSat to fly beyond the LEO, designed to culture yeast in a microfluidic device and record optical measurements of growth and metabolism. However, experiments can only report cell damage as bulk growth curves, while deep-space radiation causes damage that is heterogeneous among individual cells. AMMPER is an open-source, agent-based, computational model coded in Python to simulate the effects of deep-space radiation on individual yeast cells (Saccharomyces cerevisiae) to facilitate interpretation of biological radiation experiments. Version 1.0 of the code ran in a command line interface (CLI), limiting use to those familiar with modularization, object-oriented programming, and computational models. Here we present a graphical user interface (GUI) for AMMPER to increase its accessibility. GUI development included converting input points and UI files, designing an application and logo, and expanding program packages. Additionally, we added optical assistance that corresponded with simulation parameters, which included simulation type, cell type, ROS model, and radiation dosage, as well as customizable display and file exportation features. Following a pilot testing period, its structure was updated further to enhance abilities, adding increased runs, video visualization, data plotting, and an educational/tutorial component. Future work will include creating a bit installer and runtime environment for AMMPER. Ultimately, the creation of the GUI has two main goals: to facilitate the integration of computational models into the work of researchers in microbial radiobiology, and to act as an interactive and visual resource for space biology education.

yeast↗

On the applicability of various levels of detail for occupant behavior representation and modeling in building performance simulation

Occupant behavior (OB) is one of the significant sources of uncertainty in building performance simulation. While OB modeling has received increased attention in the past decade, research on the degree of granularity or level of detail (LoD) required for representing occupants is still in the nascent stages. This paper analyzes the modeling and applicability of three LoDs to represent occupants in building performance assessment. A medium-sized prototype office building located in Chicago, Illinois is used as the simulation case study. Ten occupant-centric attributes are adopted to develop the LoDs for OB representation. We first demonstrate the different modeling approaches required for simulating the three fidelity levels. Later, we illustrate the suitability of the developed LoDs in supporting six building performance use cases across different lifecycle stages. Furthermore, this study intends to provide guidance for the building simulation community on appropriate OB representation to support various use cases.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗