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DOE OSTI2020

SBML Level 3: an extensible format for the exchange and reuse of biological models

Systems biology has experienced dramatic growth in the number, size, and complexity of computational models. To reproduce simulation results and reuse models, researchers must exchange unambiguous model descriptions. We review the latest edition of the Systems Biology Markup Language (SBML), a format designed for this purpose. A community of modelers and software authors developed SBML Level 3 over the past decade. Its modular form consists of a core suited to representing reaction-based models and packages that extend the core with features suited to other model types including constraint-based models, reaction-diffusion models, logical network models, and rule-based models. The format leverages two decades of SBML and a rich software ecosystem that transformed how systems biologists build and interact with models. More recently, the rise of multiscale models of whole cells and organs, and new data sources such as single-cell measurements and live imaging, has precipitated new ways of integrating data with models. We provide our perspectives on the challenges presented by these developments and how SBML Level 3 provides the foundation needed to support this evolution.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Techno-Economic Impact of Partial String Failure in Multi-string Energy Storage Systems

Electric utilities and large industrial/commercial customers, which integrate multi-MW multi-string energy storage systems (ESS), are typically at a significant risk of string failure. This results in the loss of system performance and capacity. In order to evaluate the accurate costs and benefits associated with a particular battery system, it is essential to incorporate the costs associated with battery string failure and, as a result, reduced capacity. This report analyzes how the economic losses can be estimated based on market rules and ESS availability. A framework for calculation of economic losses is developed and implemented with an illustrative string failure case for Independent System Operator (ISO-NE) forward capacity market. Further scenarios and case studies are analyzed by varying the probability of string failure as well as the capacity bid into the market. These scenarios are used to assess the variability of economic losses and the impact of string failure on the final realized benefits from the battery's market participation.

Fotedar, Vanshika↗

DOE OSTI2021

Techno-Economic Impact of Partial String Failurein Multi-string Energy Storage Systems

Electric utilities and large industrial/commercial customers, which integrate multi-MW multi-string energy storage systems (ESS), are typically at a significant risk of string failure. This results in loss of system performance and capacity. In order to evaluate the accurate costs and benefits associated with a particular battery system, it is essential to incorporate the costs associated with battery string failure and, as a result, reduced capacity. This report analyzes how the economic losses can be estimated based on market rules and ESS availability. A framework for calculation of economic losses is developed and implemented with an illustrative string failure case for Independent System Operator (ISO-NE) forward capacity market. Further scenarios and case studies are analyzed by varying the probability of string failure as well as the capacity bid into the market. These scenarios are used to assess the variability of economic losses and the impact of string failure on final realized benefits from the battery's market participation.

Fotedar, Vanshika↗

DOE OSTI2020

Design and analysis of optimal pre-cooling in residential buildings

Existing pre-cooling strategies provide a means of shifting or reducing the peak demand and/or energy cost in residential buildings. However, majority of them are rule-based and therefore may not be optimal in terms of cost saving, leaving room for improvement. In this paper, an integer linear programming problem that accounts for the thermal properties of a specific home, HVAC system capacity, utility rate structure, and weather conditions and makes use of a home thermal model is formulated. This problem determines the HVAC on/off control signal that minimizes the 24-h energy cost while maintaining thermal comfort and calculates the corresponding optimal indoor air temperature. The model is constructed using home thermal properties identified via data training in real-time. Through simulation, the energy performance of the proposed optimal pre-cooling strategy is investigated and compared with three rule-based operation strategies from the literature. It is found that the optimal strategy requires the least energy consumption without sacrificing thermal comfort. The superb energy performance of the optimal strategy is attributed to a longer runtime of the HVAC system in cool outdoor air conditions and to the elimination of deadband in HVAC operation, which is required by the rule-based strategies, to allow the indoor air temperature to stay near the thermal comfort upper bound as much as possible. In terms of energy cost, the rule-based operation strategies require 3.52, 1.90, and 2.79, respectively, while the optimal strategy only requires 1.52. These figures represent a saving of 56.82%, 20.00%, and 45.52%, respectively. The results suggest that the optimal strategy is indeed significantly more effective than the existing rule-based operation strategies.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2024

Towards intelligent emergency control for large-scale power systems: Convergence of learning, physics, computing and control

Here, this paper has delved into the pressing need for intelligent emergency control in large-scale power systems, which are experiencing significant transformations and are operating closer to their limits with more uncertainties. Learning-based control methods are promising and have shown effectiveness for intelligent power system control. However, when they are applied to large-scale power systems, there are multifaceted challenges such as scalability, adaptiveness, and security posed by the complex power system landscape, which demand comprehensive solutions. The paper first proposes and instantiates a convergence framework for integrating power systems physics, machine learning, advanced computing, and grid control to realize intelligent grid control at a large scale. Our developed methods and platform based on the convergence framework have been applied to a large (more than 3000 buses) Texas power system, and tested with 56 000 scenarios. Our work achieved a 26% reduction in load shedding on average and outperformed existing rule-based control in 99.7% of the test scenarios. The results demonstrated the potential of the proposed convergence framework and DRL-based intelligent control for the future grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Towards Digital and Performance-Based Supervisory HVAC Control Delivery

Upgrading supervisory HVAC control in commercial buildings is one of the most attractive decarbonization tools at our disposal. Modern controls are software programs and can in theory be deployed at scale and with a low up-front carbon "pulse". In practice, however, control delivery is a disjointed and inefficient process, dominated by manual handoffs of imprecise English language documents. A particularly high barrier exists between control implementation and building energy modeling (BEM) which results in control sequences typically not being tested for correctness or performance before implementation. Together with industry partners, DOE and the national labs are developing an ecosystem of tools and standards that can support fully digital performance-based control delivery workflows. This paper describes this ecosystem, which consists of three mutually supportive efforts. Semantic models of buildings and their systems enable automatic configuration and installation of control software. Platform-neutral control descriptions separate control algorithms from control platforms and enable the creation of libraries of reference control implementations. Dynamic whole-building energy-control simulation that can execute physically realistic control sequences makes it possible to test and evaluate the performance of control sequences and then directly compile them for installation and execution in control systems. In addition to digitizing and streamlining project-level control delivery, these standards and related software support benchmarking of control algorithms, both rule-based and optimization-based, and help to both advance the state of the art and to implement ratings and programs that encourage the adoption of high-performance control.

building controls↗

DOE OSTI2024

EVs@Scale Lab Consortium High-Power Charging Pillar Deep-Dive Technical Meeting

Managed under the the U.S. Department of Energy (DOE)-funded EVs@Scale Consortium, the High-Power Electric Vehicle Charging Hub Integration Platform (eCHIP) project aims to create an experimental platform for integration and control approaches in a direct current (DC), distribution-based high-power charging (HPC) system. The eCHIP project addresses the crucial need to design and validate efficient, low-cost, reliable, and interoperable solutions for a DC-coupled charging hub ("DC hub" for short). This report explains the design, development, and implementation process of an experimental platform for the DC hub. DC distribution holds significant potential for enhancing the operation of an HPC station architecture. However, there are challenges in establishing a DC hub, including interoperability, commoditization, distributed energy resource integration, stability, DC protection, and a lack of common system-level controllers. To address these challenges, a testing setup is required that accommodates commercial off-the-shelf (COTS) products, as well as novel, in-house designed solutions, to evaluate different use cases at rated power and voltage levels. The developed proof-of-concept charging platform and open-source SEMS allow the development and testing of various controllers and chargers from different vendors. The DC hub platform integrated EVs, an ESS, a PV system, and building load to demonstrate the flexibility of the platform. The open-source SEMS controlled the devices within the hub using a rule-based implementation, realizing available standards.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2021

A derivation of Born’s rule from symmetry

Highlights: • A very simple proof for the rule by which we calculate probabilities in quantum mechanics. We here put forward a simple argument for Born’s rule based on the requirement that transition probabilities in quantum mechanics should not be a function of the number of degrees of freedom in the system, or the dimension of the Hilbert-space, respectively. The argument presented here can be interpreted as deriving Born’s rule from a symmetry requirement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

A Randomization-Based, Zero-Trust Cyberattack Detection Method for Hierarchical Systems

This paper demonstrates a novel randomization-based approach for verifying power system control signals with application to detecting cyberattacks. We consider fully connected hierarchical systems containing multiple local agents and a global "trust" agent. The global agent uses a time-varying randomized assignment scheme to identify corrupt network links based on principles of zero trust and majority rule. To evaluate the performance of this detection approach, we implement our algorithm in MATLAB and run it against nearly 43 million unique attack scenarios spanning a range of system sizes. For each scenario, the algorithm determines whether the identified corruptions satisfy a set of validity constraints reflecting network topology and uses that result to say whether the recovered state value for one or more local agents is malicious. We compare the algorithm's determination to the true state of the system to assess performance and find that classification accuracy converges to 100% as system size increases, suggesting that the validity constraints become more difficult to satisfy for larger systems. We further explore the scenarios that evade detection to understand practical implications for employing this detection approach.

cybersecurity↗

DOE OSTI2020

Flexible Reinforcement Learning Framework for Building Control using EnergyPlus-Modelica Energy Models

In recent years, reinforcement learning (RL) methods have been greatly enhanced by leveraging deep learning approaches. RL methods applied to building control have shown potential in many applications due to their ability to complement or replace conventional methods such as model-based or rule-based controls. However, RL-based building control software is likely tailored either to one target building system or to a specific RL method so that significant additional effort would be required to customize the RL-based controller for use in other building systems or with other RL approaches. Also, RL-based building controls usually depend on building energy simulations to train controllers, so emulating building dynamics (i.e., thermal dynamics and control dynamics) and capturing sub-hourly dynamic profiles are crucial to further the development of effective RL-based building control methods. To address these challenges, we present an open source RL-based control software employing a high-fidelity hybrid EnergyPlus-Modelica building energy model which emulates building dynamics at 1-minute resolution. This software consists of decoupled components (environment, building emulator, control agent, and RL algorithm), which allows for quick prototyping and benchmarking of standard RL algorithms in different systems; for example, a single component can be replaced without revising all of the software. To demonstrate this software framework, we conducted a benchmark study using an EnergyPlus-Modelica building energy model for a Chicago office building with an RL-based controller to dynamically control the chilled water temperature setpoint and the air handling unit supply air temperature setpoint on selected floors.

Lee, Joon-Yong↗

DOE OSTI2021

Model Reference Adaptive Control (MRAC) for Additive Manufacturing (AM)

Model Reference Adaptive Control (MRAC) is based on the fundamental concept that the process under investigation is to be controlled to follow or “track” a reference system (model) characterized by a state/input/output model employing an adaptive optimization algorithm to adjust the controller parameters in real-time. The generic structure of the MRAC is shown in Fig. 1 consisting of the following primary components: Reference model, Process (system) model, controller and the adaption algorithm. The basic structure of the controller is specified by a linear construct with the corresponding real-time adaption algorithms given by a gradient-type (so-called MIT rule) or based on stability theory (Lyapunov, hyperstability). This approach to adaptive control is termed “direct”, since the controller (parameters) are adjusted based on the component models/algorithm in contrast to the “indirect” approach that adjusts the process model parameters applying real-time system identification techniques.

42 ENGINEERING↗

DOE OSTI2020

Photoinduced charge transfer in Zn(II) and Au(III)-ligated symmetric and asymmetric bacteriochlorin dyads: A computational study

The excited-state properties and photoinduced charge-transfer (CT) kinetics in a series of symmetrical and asymmetrical Zn- and Au-ligated meso–meso-connected bacteriochlorin (BChl) complexes are studied computationally. BChl derivatives, which are excellent near-IR absorbing chromophores, are found to play a central role in bacterial photosynthetic reaction centers but are rarely used in artificial solar energy harvesting systems. The optical properties of chemically linked BChl complexes can be tuned by varying the linking group and involving different ligated metal ions. We investigate charge transfer in BChl dyads that are either directly linked or through a phenylene ring (1,4- phenylene) and which are ligating Zn or Au ions. The directly linked dyads with a nearly perpendicular arrangement of the BChl units bear markedly different properties than phenylene linked dyads. In addition, we find that the dielectric dependence of the intramolecular CT rate is very strong in neutral Zn-ligated dyads, whereas cationic Au-ligated dyads show negligible dielectric dependence of the CT rate. Rate constants of the photo induced CT process are calculated at the semiclassical Marcus level and are compared to fully quantum mechanical Fermi’s golden rule based values. The rates are calculated using a screened range separated hybrid functional that offers a consistent framework for addressing environment polarization. We study solvated systems in two solvents of a low and a high scalar dielectric constant.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Advances in supervisory control strategies for a heat pump centric HVAC system − a comprehensive review on applications

There is an increase in research investigating the development and deployment of supervisory controllers that enable high efficiency electrically driven vapor compression heat pumps operating within grid interactive efficient buildings to provide demand side management. This paper reviews over sixty relevant case studies within this domain that focus on commercial off-the-shelf heat pumps whose primary task is providing space conditioning. The concept of a heat pump-centric heating, ventilation, and air-conditioning system is introduced, accompanied by a detailed overview of various kinds of electric heat pumps and building-level thermal energy storage configurations. Additionally, the different types of supervisory controller designs, including rule-based control and model predictive control, are discussed, along with the various methods for communication between a supervisory controller and a downstream heat pump’s local controller. A comparative analysis is conducted in order to categorize the reviewed case studies based on their system design, supervisory control algorithm, and validation methodology. This detailed analysis allows the review to establish current research trends, identify potential gaps, and suggest future directions for the development of this technology. Overall, the authors recommend that more future research be devoted to low-cost practical retrofits that allow for easy integration of active thermal energy storage within heat pump-centric heating, ventilation, and air-conditioning system systems that utilize direct expansion heat pumps. We also suggest more research into the development and deployment of supervisory controllers that can properly communicate with commercial off-the-shelf heat pump local controller available control inputs, e.g., zone temperature setpoint. Lastly, more rigorous experimental demonstrations of advanced supervisory control within real and or closed-loop, transient/ quasi-steady state environments are necessary to reduce industry wide skepticism of this technology.

Demand side management↗

DOE OSTI2025

Deep reinforcement learning control for co-optimizing energy consumption, thermal comfort, and indoor air quality in an office building

With the recent demand for decarbonization and energy efficiency, advanced HVAC control using Deep Reinforcement Learning (DRL) becomes a promising solution. Due to its flexible structures, DRL has been successful in energy reduction for many HVAC systems. However, only a few researches applied DRL agents to manage the entire central HVAC system and control multiple components in both the water loop and the air loop, owing to its complex system structures. Moreover, those researches have not extended their applications by incorporating the indoor air quality, especially both CO2 and PM2.5concentrations, on top of energy saving and thermal comfort, as achieving those objectives simultaneously can cause multiple control conflicts. What's more, DRL agents are usually trained on the simulation environment before deployment, so another challenge is to develop an accurate but relatively simple simulator. Therefore, we propose a DRL algorithm for a central HVAC system to co-optimize energy consumption, thermal comfort, indoor CO2 level, and indoor PM2.5 level in an office building. To train the controller, we also developed a hybrid simulator that decoupled the complex system into multiple simulation models, which are calibrated separately using laboratory test data. The hybrid simulator combined the dynamics of the HVAC system, the building envelope, as well as moisture, CO2, and particulate matter transfer. Three control algorithms (rule-based, MPC, and DRL) are developed, and their performances are evaluated on the hybrid simulator environment with a realistic scenario (i.e., with stochastic noises). The test results showed that, the DRL controller can save 21.4 % of energy compared to a rule-based controller, and has improved thermal comfort, reduced indoor CO2 concentration. The MPC controller showed an 18.6 % energy saving compared to the DRL controller, mainly due to savings from comfort and indoor air quality boundary violations caused by unmeasured disturbances, and it also highlights computational challenges in real-time control due to non-linear optimization. Finally, we provide the practical considerations for designing and implementing the DRL and MPC controllers based on their respective pros and cons.

Guo, Fangzhou↗

DOE OSTI2020

Selectivity-Determining Steps in O 2 Reduction Catalyzed by Iron(tetramesitylporphyrin)

The oxygen reduction reaction (ORR) is the cathode reaction in fuel cells and its selectivity for water over hydrogen peroxide production is important for these technologies. Iron porphyrin catalysts have long been studied for the ORR, but the origins of their selectivity are not well understood because the selectivity-determining step(s) usually occur after the rate-determining step. We report here the effects of acid concentration, as well as other solution conditions such as acid pK a , on the H 2 O 2 /H 2 O selectivity in electrocatalytic ORR by iron(tetramesitylporphyrin) (Fe(TMP)) in DMF. The results show that selectivity reflects a kinetic competition in which the dependence on [HX] is one order greater for the production of H 2 O than H 2 O 2 . Based on such experimental results and computational studies, we propose that the selectivity is governed by competition between protonation of the hydroperoxo intermediate, Fe III (TMP)(OOH), to produce water versus dissociation of the HOO – ligand to yield H 2 O 2 . The data rule out a bifurcation based on the regioselectivity of protonation of the hydroperoxide, as suggested in the enzymatic systems. Furthermore, the analysis developed in this paper should be generally valuable to the study of selectivity in other multi-proton/multi-electron electrocatalytic reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Auto Procedure Parsing: A Natural Language Processing Approach

Nuclear Power Plant (NPP) operating procedure is “a set of rules that describes how actions on the plant should be made if a certain system goal should be accomplished. U.S. NPPs use paper-based procedures (PBPs). PBPs are difficult to use. Common errors with PBPs are: following the wrong procedure, omit a step etc. Computer based procedures (CPBs) offer great improvement in ensuring plant safety. Some studies rely on experienced operators to understand the procedure content and then reorganize the procedure with digitally executable capabilities. Other studies utilize the procedure format to design rules to extract information from the operating procedures. Existing studies in procedure parsing are manual, laborious and extract limited information. This study aims to automatically extract critical information from operating procedures for generating computer interpretable representation of procedures. Such representation can further be used for automatic dynamic human reliability analysis and CPB design etc.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Site demonstration and performance evaluation of MPC for a large chiller plant with TES for renewable energy integration and grid decarbonization

Thermal energy storage (TES) for a cooling plant is a crucial resource for load flexibility. Traditionally, simple, heuristic control approaches, such as the storage priority control which charges TES during the nighttime and discharges during the daytime, have been widely used in practice, and shown reasonable performance in the past benefiting both the grid and the end-users such as buildings and district energy systems. However, the increasing penetration of renewables changes the situation, exposing the grid to a growing duck curve, which encourages the consumption of more energy in the daytime, and volatile renewable generation which requires dynamic planning. The growing pressure of diminishing greenhouse gas emissions also increases the complexity of cooling TES plant operations as different control strategies may apply to optimize operations for energy cost or carbon emissions. This paper presents a model predictive control (MPC), site demonstration and evaluation results of optimal operation of a chiller plant, TES and behind-meter photovoltaics for a campus-level district cooling system. The MPC was formulated as a mixed-integer linear program for better numerical and control properties. Compared with baseline rule-based controls, the MPC results show reductions of the excess PV power by around 25%, of the greenhouse gas emission by 10%, and of peak electricity demand by 10%.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Flexible Ramping Product Procurement in Day-Ahead Markets

Flexible ramping products (FRPs) emerge as a promising instrument for addressing steep and uncertain ramping needs through market mechanisms. Initial implementations of FRPs in North American electricity markets, however, revealed several shortcomings in existing FRP designs. Here, in many instances, FRP prices failed to signal the true value of ramping capacity, most notably evident in zero FRP prices observed in a myriad of periods during which the system was in acute need for rampable capacity. These periods were marked by scheduled but undeliverable FRPs, often calling for operator out-of-market actions. On top of that, the methods used for procuring FRPs have been primarily rule-based, lacking explicit economic underpinnings. In this paper, we put forth an alternative framework for FRP procurement, which seeks to set FRP requirements and schedule FRP awards such that the expected system operation cost is minimized. Using real-world data from U.S. ISOs, we showcase the relative merits of the framework in (i) reducing the total system operation cost, (ii) improving price formation, (iii) enhancing the the deliverability of FRP awards, and (iv) reducing the need for out-of-market actions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗