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At least 163 records · Page 9

Shadow molecular dynamics for flexible multipole models

Shadow molecular dynamics provide an efficient and stable atomistic simulation framework for flexible charge models with long-range electrostatic interactions. Shadow molecular dynamics simulations are driven by approximate “shadow” Born–Oppenheimer potentials for which the exact charges and forces are directly accessible without relying on costly (and approximate) iterative solvers. While previous implementations have been limited to atomic monopole charge distributions, we extend this approach to flexible multipole models. We derive detailed expressions for the shadow energy functions, potentials, and force terms, explicitly incorporating monopole–monopole, dipole–monopole, and dipole–dipole interactions. In our formulation, both atomic monopoles and atomic dipoles are treated as extended dynamical variables alongside the propagation of the nuclear degrees of freedom. We demonstrate that introducing the additional dipole degrees of freedom preserves the stability and accuracy previously seen in monopole-only shadow molecular dynamics simulations. In addition, we present a shadow molecular dynamics scheme where the monopole charges are held fixed while the dipoles remain flexible. Our extended shadow dynamics provide a framework for stable, computationally efficient, and versatile molecular dynamics simulations involving long-range interactions between flexible multipoles. This is of particular current interest in combination with machine-learned interatomic potentials, including long-range electrostatic interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Packages of Distributed Energy Technologies Demonstrating Demand Flexibility at Community Scale

The combination of increased electric load growth across all sectors, deferred electrical infrastructure investment, and other factors resulting in variable electric power supply, has created technical challenges to maintaining a resilient and reliable grid. Many federal, regional, and local efforts are in play to modernize the electric grid, including advancing building technologies and distributed energy resources (DERs) that are utilizing smarter controls to become responsive to both occupant and grid needs. This report reviews ten pilot projects demonstrating how groups of buildings combined with behind-the-meter (BTM) DERs such as electric vehicle (EV) charging, battery storage, flexible HVAC and domestic hot water systems, and photovoltaic systems can reliably and cost effectively provide grid services. Each of the ten pilot projects aim to deliver both energy efficiency and demand flexibility (DF) while supporting load growth. The ten demonstration teams are piloting flexible DER packages across diverse communities of residential and commercial buildings to address a variety of regional grid needs. The outcomes of these pilot projects will be used to inform future scaling through utility program development. This paper characterizes the ten teams, showcasing the decision-making process used by each group to develop their packages (Section 2), the grid services they plan to deliver (Section 3), the types of DER packages selected for deployment within building sectors (Section 4) and trends between building sector, DER types, and grid services In order to achieve community scale benefits, the pilot projects must utilize aggregated control mechanisms for coordinating buildings and DERs together. Several types of coordinated control architectures have evolved amongst the teams, influenced by use type, existing market conditions, and integration type. Three coordinated controls architectures have been characterized, highlighting their use cases, benefits, challenges, and tradeoffs in their design. These insights can aid utilities, control vendors, and developers in scaling community-level energy systems (Paul, 2024). Ultimately, the technology packages selected by the ten teams will be coordinated to provide power system services, also known as grid services. Insights from these demonstrations will be useful for grid operators, regulators, aggregators and other stakeholders as they look to deploy demand flexible resources as grid services in the future. The grid services that each team is targeting for demonstration are described in Section 3 and Section 4. Methods for evaluating the grid services have been described in the paper Metrics for Evaluating Grid Service Provision from Communities of Grid-interactive and Efficient Buildings and other DER (MacDonald, 2023). To identify technology packages for demonstration, Section 2 shows that project teams used a range of analysis approaches, including building energy modeling, AMI data analysis, cost-benefit frameworks, and utility pilot data. Some teams emphasized technical modeling to quantify grid impacts and demand reduction potential, while others prioritized economic evaluations, stakeholder input, or exploratory pilots to inform deployment decisions. This diversity reflects the need to tailor selection methods to project goals, available data, and organizational context. Section 5 discusses trends between the DER technologies deployed and the grid service provisions from each team. Residential buildings (multifamily and single family) lean towards technologies that enhance energy efficiency (e.g. weatherization upgrades, smart thermostats) and onsite power generation integration (e.g. solar PV). Commercial building demonstrations prioritize technologies that ensure operational reliability (e.g. battery storage) and centralized energy management systems and optimization solutions. Teams that are deploying controllable storage-based technologies are more likely to provide grid services that require a near real-time response. Teams incorporating load shifting technologies like smart thermostats with HEMs are likely to include energy markets participation and customer bill management offerings. Campus demonstrations are adopting diverse sets of DERs to emphasize renewable generation, paired with centralized control. This section also describes technologies that were considered during project planning but ultimately excluded from final deployment. These demonstrations reveal that effective DER package design should be tailored to building type, customer segment, and construction vintage. Multifamily buildings benefit from centralized HVAC upgrades and supervisory controls, while single-family homes are well-suited for individualized technologies like solar, storage, and smart home energy monitors. Commercial and campus settings prioritize EMIS integration and load optimization. New construction enables cost-effective integration of DER-ready infrastructure, whereas retrofits require deployments aligned with owner and tenant value streams. For utility program planners, early coordination with developers and building owners, paired with segmented and modular program offerings, can improve adoption, scalability, and grid impact.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Identifying Hydropower Operational Flexibilities in Presence of Streamflow and Net-load Uncertainty (Final Technical report)

In the existing operations, hydropower contributions to future system flexibility are generally modeled while maintaining traditional operating rules and constraints in supporting grid operation, such as the balancing of variable renewable energy production. Moreover, operation of large scale hydropower systems on major rivers has been investigated for decades, utilizing various systems engineering approaches, with the evolving electric grid, as the result of renewable resources integration, compounded by the changing climate (variability of river flows, intensification of hydrologic cycle resulting in more frequent extreme events) affecting water availability, the need for more advanced stochastic modeling and effective uncertainty analysis approaches have become necessary. The research results supported by this funding and presented in this report provide a new look at hydropower operational flexibility enforced by the changes identified above. Understanding how hydropower operates in response to the underlying uncertainties with respect to the system constraints is crucial in identifying its operational flexibility potentials. In this project, the flexibility of the operating hydropower facility is described by capturing uncertainties in both water and power system and formulating the operations as a multistage stochastic optimization problem. The proposed approach supports short- to seasonal-term operations and planning decision horizons.

13 HYDRO ENERGY↗

Investigation of the Effect of Framework Flexibility on Adsorption in SIFSIX-3-Cu using a Machine-Learned Force Field

Metal-organic frameworks (MOFs) are a promising class of adsorbents. The performance of MOF sorbents relies on high selectivity and low regeneration energy. This work focuses on the use of machine learned force fields (MLFFs) to model adsorption in a flexible MOF, SIFSIX-3-Cu. A DeePMD-based MLFF was trained to reproduce DFT (PBE+D3) energies, forces, and stresses, using an iterative sampling scheme combining sampling based on molecular dynamics, Monte Carlo, and geometry optimization to capture both attractive and repulsive regions of the potential energy surface. Flexibility of the MOF was explicitly included in this model. Hybrid Monte Carlo/molecular dynamics (MC/MD) simulations using the MLFF predicted adsorption isotherms in good agreement with experimental data for a range of pressures (40 Pa – 104 Pa) in contrast to rigid models, which overpredict CO2 adsorption at low pressures. The improvement was the result of a description of the variability of fluorine-fluorine diagonal distances at adsorption sites. This detailed description of flexibility afforded by the MLFF resulted in more accurate predictions adsorption isotherms when compared to the experimentally measured values. These results underscore the importance of including framework flexibility when modeling adsorption phenomena in MOFs, particularly for low pressure applications and provide a robust procedure for training MLFF models for MOFs.

Atomistic Simulation↗

Analysis of the Aeroelastic Dynamics of Lightweight Flexible Variations of the SNL-NRT Turbine

Current trends show that wind turbines are growing in size to meet a rising demand for renewable energy generation, and their upscaled rotors have inherently become more flexible to maintain a proportionally lighter design. This is because larger rotors must be less massive relative to their diameter to minimize the levelized cost of energy (LCOE), which means that blades that are notably less stiff are produced as a result. These structural changes to blades are often reflected in their compromised aeroelastic stability and amplified deformation during operation, which has the potential to decrease the blade’s expected lifetime and the performance of the machine overall. Variations in blade flexibility are also known to influence vortex-wake structures downstream of the turbine, causing patterns of velocity deficit to evolve in ways that affect the performance of other turbines in the farm. This research explores how the increased flexibility of modern utility-scale wind turbine blades influences rotor aeroelastic behavior and interactions with farm flow. High-fidelity simulations of Sandia National Laboratories’ (SNL) National Rotor Testbed (NRT) wind turbine are presented. Flexible variations of the NRT baseline blade are simulated in a variety of realistic operational conditions typically expected at the SNL’s SWiFT facility in Lubbock, Texas. Solutions are then compared to investigate how specific changes to the structural properties of the NRT baseline blade’s design and construction can influence its aeroelastic response at the rotor and the evolution of the turbine’s wake.

Farrell, Alayna (ORCID:000000023555720X)↗

Rigid-body motion extracted from total motion of a flexible body

Control system eliminates or reduces flexibility effects on the manual and automatic control of large flexible vehicles. It extracts rigid-body and flexible-body motion and adapts well when a flexible-body frequency coincides or nearly coincides with the control mode frequency.

Howard, J. C.↗

Stability and CMG wobble damping of flexible, spinning space stations.

Consideration of the uncontrolled vehicle stability and control moment gyro (CMG) wobble damping of two typical modular-spinning-space-station configurations. General stability trends are established as a function of structural parameters. Results of investigations using a unique CMG wobble damping concept are presented, and requirements are formulated. Modifications to the basic control law required as a result of structural flexibility are described. The majority of the analyses were performed with the aid of a digital simulation of the flexible body dynamics. The description of the vehicles, the flexible body simulation, and the CMG wobble damping concept are presented. Previously established theory is supported insofar as the stabilization and control problems associated with a minimum inertia type spinning spacecraft are shown to be significantly greater than those of a maximum inertia vehicle. For example, the maximum inertia configuration investigated is stable for all structural flexibility conditions studied, while the stability of the minimum inertia configuration is dependent upon the distribution of energy dissipating material throughout the structure.

Berman, H.↗

Deployable flexible ventral fins for use as an emergency spin recovery device in aircraft

A flexible fin device for mounting on an aircraft to effect spin recovery is described. The device may be selectively deployed to provide a triangular planform of flexible material to provide spin recovery, and retracted for compact storage during non-use. A single flexible fin may be deflected in a specific direction depending on direction of spin rotation, or two flexible fins forming an inverted V configuration may be used. The device is mounted on the underbody of the aircraft.

Burk, S. M., Jr.↗

Attitude control of a spinning flexible spacecraft

The dynamics of rotational motion of a spinning orbiting spacecraft consisting of two rigid bodies connected by a flexible joint and arbitrary number of flexible appendages (two of which are flexible massless booms having masses on their tips) is analyzed. Active attitude control is provided by momentum exchange devices (e.g. control moment gyroscopes) or a mass expulsion system. The linearized equations of motion describing the vehicle are presented, and a large scale digital simulation that has been developed at the Marshall Space Flight Center is presented. A simplified model of the geometrically complex vehicle is selected to make it analytically tractable. The simplified model consists of a single rigid core body with two attached flexible massless booms having tip masses. The states of the vehicle are defined as small perturbations about its steady-state spin. An analysis is performed to determine the domain of stability.

Seltzer, S. M.↗

Flexible bulb large storage box hydrogen maser

The principal limitation on the accuracy of the hydrogen maser as a primary frequency standard has been the irreproducibility of the frequency shift caused by collisions of the radiating atoms with the walls of the vessel containing them. The flexible bulb-large storage box hydrogen maser allows correction for this wall shift within a single device, sidestepping the reproducibility problem, and reducing the frequency error from the wall shift to the level imposed by the device's stability. The principles of the device are discussed including the flexible bulb technique and the complications caused by a multiple region storage bulb. The stability of the device is discussed including a comparison with an ordinary hydrogen maser. Data is presented from a working flexible bulb-large storage box hydrogen maser demonstrating the feasibility of the device and showing some of its operating characteristics. The flexibility of the device is demonstrated by showing how the device's added degrees of freedom allow measurement of parameters unmeasurable in an ordinary hydrogen maser.

Reinhardt, V.↗

A vector-dyadic development of the equations of motion for N-coupled flexible bodies and point masses

The equations of motion for a system of coupled flexible bodies, rigid bodies, point masses, and symmetric wheels were derived. The equations were cast into a partitioned matrix form in which certain partitions became nontrivial when the effects of flexibility were treated. The equations are shown to contract to the coupled rigid body equations or expand to the coupled flexible body equations all within the same basic framework. Furthermore, the coefficient matrix always has the computationally desirable property of symmetry. Making use of the derived equations, a comparison was made between the equations which described a flexible body model and those which described a rigid body model of the same elastic appendage attached to an arbitrary coupled body system. From the comparison, equivalence relations were developed which defined how the two modeling approaches described identical dynamic effects.

Frisch, H. P.↗

Development of flexible rotor balancing criteria

Several studies in which analytical procedures were used to obtain balancing criteria for flexible rotors are described. General response data for a uniform rotor in damped flexible supports were first obtained for plain cylindrical bearings, tilting pad bearings, axial groove bearings, and partial arc bearings. These data formed the basis for the flexible rotor balance criteria presented. A procedure by which a practical rotor in bearings could be reduced to an equivalent uniform rotor was developed and tested. It was found that the equivalent rotor response always exceeded to practical rotor response by more than sixty percent for the cases tested. The equivalent rotor procedure was then tested against six practical rotor configurations for which data was available. It was found that the equivalent rotor method offered a procedure by which balance criteria could be selected for practical flexible rotors, using the charts given for the uniform rotor.

Walter, W. W.↗

On maneuvering large flexible spacecraft using an annular momentum control device

A scheme for the control and maneuvering of a large flexible spacecraft by means of two flexible AMCD's using noncontacting magnetic suspension is presented. The system consists of a flexible vehicle, two flexible rings and a magnetic suspension and driving assembly. The necessary skewing of the rings for maneuvering of the vehicle is accomplished by moving the pairs of magnets along tracks distributed around the circumference of the vehicle. The equations of motion for each subsystem are derived by the Lagrangian approach. Attitude motions are described in terms of quasi-coordinates. For small vehicle angular rates and rings attitude motions, an ordering scheme can be used to separate the equations of motion according to the magnitude of the terms. The ordered equations of motion lead to a linear time-variant optimal control problem for the maneuvering of the spacecraft.

Oz, H.↗

Singular perturbation equations for flexible satellites

Force equations of motion of the individual flexible elements of a satellite were obtained in a previous paper. Moment equations of motion of the composite bodies of a flexible satellite are to be developed using two sets of equations which form the basic system for any dynamic model of flexible satellites. This basic system consists of a set of N-coupled, nonlinear, ordinary, or partial differential equations, for a flexible satellite with n generalized, structural position coordinates. For single composite body satellites, N is equal to (n + 3); for dual-spin systems, N is equal to (n + 9). These equations involve time derivatives up to the second order. The study shows a method of avoiding this linearization by reducing the N equations to 3 or 9 nonlinear, coupled, first order, ordinary, differential equations involving only the angular velocities of the composite bodies. The solutions for these angular velocities lead to linear equations in the n generalized structural position coordinates, which can be solved by known methods.

Huang, T. C.↗

Effect of solar radiation disturbance on a flexible beam in orbit

The uncontrolled dynamics of an orbiting flexible beam in the presence of solar radiation pressure forces is considered. The effect of solar radiation forces and moments on the rigid and flexible modes of a free-free flexible beam is evaluated. It is found that moments result only from the flexible symmetric modal deformations. For small pitch amplitudes, and at near geosynchronous altitudes the solar radiation moments due to the deformations of the beam are seen to be greater than those due to the gravity-gradient. Within the linear range, simulated steady state dynamic responses show that the induced pitch amplitudes can be more significant than the induced amplitudes of the modal shape functions.

Krishna, R.↗

Structural dynamics studies of rotating bladed-disk assemblies coupled with flexible shaft motions

In order to analyze the dynamic behavior of the first stage compressor/fan of the 'E3' turbofan engine, a classical structural dynamics approach is employed to couple the motions of a flexible bladed disk to a rotating flexible shaft. The analysis accounts for flexible disk displacements which are transverse to the plane of rotation, and radial as well as tangential, and also accounts for rigid disk translations along, and rotations about, axes normal to the undeformed shaft axes. In the case of a wide range of E3 engine shaft flexibilities and speeds, some of the one-diametral node frequencies are shown to be affected by shaft degrees of freedom whose stiffness values are in general range of design practice. Coriolis forces are also found to significantly affect natural frequencies where strong coupling between certain modes is present.

Loewy, R. G.↗

Flexible radiator system: Executive summary

A full scale prototype flexible radiator panel was designed, built and tested. The panel, has approximately 173 sq ft of radiating area and is designed to reject 1.33 kW of heat to a 0 F sink with a 100 F fluid inlet. The panel is constructed from a flexible Teflon/silver mesh fin surrounding 1/8 inch Teflon tubes. The prototype panel is stowed on a 10 inch diameter by 4 foot wide drum. (It rolls up to a diameter of 17 inches when fully stowed). Deployment of the soft tube prototype is via two four inch diameter Kevlar/Mylar inflation tubes with flat springs incorporated in each tube. Nitrogen is normally used for the deployment with approximately 1 psi required. The springs retract the panels when the inflation tubes are deflated. Another method of deployment available for the soft tube flexible is a motor driven deployable boom. This eliminates the need for expendables when the panel area is varied during the mission for heat load control. The soft tube panel is designed for a 90% probability of no punctured tube in a 30 day mission. The acceptable working fluids for this soft tube flexible are Coolanol 15, Coolanol 20 and Glycol/water (a eutectic mixture).

Oren, J. R.↗

Direct model reference adaptive control of a flexible robotic manipulator

Quick, precise control of a flexible manipulator in a space environment is essential for future Space Station repair and satellite servicing. Numerous control algorithms have proven successful in controlling rigid manipulators wih colocated sensors and actuators; however, few have been tested on a flexible manipulator with noncolocated sensors and actuators. In this thesis, a model reference adaptive control (MRAC) scheme based on command generator tracker theory is designed for a flexible manipulator. Quicker, more precise tracking results are expected over nonadaptive control laws for this MRAC approach. Equations of motion in modal coordinates are derived for a single-link, flexible manipulator with an actuator at the pinned-end and a sensor at the free end. An MRAC is designed with the objective of controlling the torquing actuator so that the tip position follows a trajectory that is prescribed by the reference model. An appealing feature of this direct MRAC law is that it allows the reference model to have fewer states than the plant itself. Direct adaptive control also adjusts the controller parameters directly with knowledge of only the plant output and input signals.

Meldrum, D. R.↗