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DOE OSTI2010

IBS for non-gaussian distributions

In many situations distribution can significantly deviate from Gaussian which requires accurate treatment of IBS. Our original interest in this problem was motivated by the need to have an accurate description of beam evolution due to IBS while distribution is strongly affected by the external electron cooling force. A variety of models with various degrees of approximation were developed and implemented in BETACOOL in the past to address this topic. A more complete treatment based on the friction coefficient and full 3-D diffusion tensor was introduced in BETACOOL at the end of 2007 under the name 'local IBS model'. Such a model allowed us calculation of IBS for an arbitrary beam distribution. The numerical benchmarking of this local IBS algorithm and its comparison with other models was reported before. In this paper, after briefly describing the model and its limitations, they present its comparison with available experimental data.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

Radon Kinetics in a Basement Space Measured with Different Devices

Although indoor monitoring of radon and benchmarking of radon measurement devices remain important research topics, few intercomparisons of active radon measurement devices have been performed under realistic conditions, let alone dynamic ones enabling comparison of their transient behavior. Five different radon monitors were therefore placed in a poorly ventilated basement space under three different conditions: 24 h under a steady, elevated radon level, 24 h with fans turned on to produce a radon washout transient, and 9 d with fans turned off for a radon buildup transient. Resulting radon concentrations varied between ~200 and ~2,000 Bq m -3 . Accuracy of the devices were evaluated using root-mean-square error, and ventilation data were fit to first order linear compartmental models. To more accurately model behaviors such as cyclic diurnal variations, the source term corresponding to entry of radon from soil into the basement was considered to be non-constant, as it is likely to vary drastically with both the indoor-outdoor pressure differential and soil concentration variations. Here, the improved radon washout model fit very well with the measurements. Despite a wide variety in list prices, all devices performed similarly during transients and at different radon concentrations.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2012

2013 POLAR MARINE SCIENCE GORDON RESEARCH CONFERENCE AND GORDON RESEARCH SEMINAR (MARCH 10-15, 2013 - FOUR POINTS SHERATON, VENTURA CA)

As dynamic and thermodynamic processes associated with warming trends are impacting sea ice cover, oceanographic processes and atmosphere-ocean interactions across polar regions at unprecedented rate, observations and models show fundamentally different regional ecosystem responses. The non-linear and multi-directional biogeochemical responses of polar systems to atmospheric and oceanographic forcings emphasize the need to consider and reconcile observations and models at global and regional scales. The 9th GRC on Polar Marine Science will discuss recent developments and challenges emerging from contemporary and paleo-climate observations and models, encompassing regional and global scales. The GRC addresses the structure, functionalities and controls of polar marine systems through topics such as sea ice biogeochemistry, atmosphere-ocean forcings and interactions, food web trophodynamics, carbon and elemental cycling and fluxes, and a spectrum of ecological processes and interactions.

58 GEOSCIENCES↗

DOE OSTI2019

Quantification of Land-Use/Land Cover Change as Driver of Earth System Dynamics (Final Technical Report)

Human land-use activities have resulted in large changes to the biogeochemical and biophysical properties of the Earth surface, with impacts on climate. In the future, land-use activities are likely to expand and/or intensify further to meet future demands for food, feed, fiber, and energy. The proposal has three major objectives: 1: Develop metrics to quantify climate sensitivity to land-use/land-cover change using DOE-ESM/CESM; 2: develop new essential input data products and algorithms for land-use in DOE-ESM/CESM (past-future); and 3: design model experiments to isolate and quantify the effects of land-use on climate in DOE- ESM/CESM. The science supported by this award has generated numerous accomplishments, and is generating major impacts on the topic of land-use/climate more broadly.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Efficient and Robust Dynamic Crosslinking for Compatibilizing Immiscible Mixed Plastics through In Situ Generated Singlet Nitrenes

Abstract Creating a sustainable economy for plastics demands the exploration of new strategies for efficient management of mixed plastic waste. The inherent incompatibility of different plastics poses a major challenge in plastic mechanical recycling, resulting in phase‐separated materials with inferior mechanical properties. Here, this study presents a robust and efficient dynamic crosslinking chemistry that effectively compatibilizes mixed plastics. Composed of aromatic sulfonyl azides, the dynamic crosslinker shows high thermal stability and generates singlet nitrene species in situ during solvent‐free melt‐extrusion, effectively promoting C─H insertion across diverse plastics. This new method demonstrates successful compatibilization of binary polymer blends and model mixed plastics, enhancing mechanical performance and improving phase morphology. It holds promise for managing mixed plastic waste, supporting a more sustainable lifecycle for plastics.

Chemistry↗

DOE OSTI2013

Influence of the dissipation mechanism on collisionless magnetic reconnection in symmetric and asymmetric current layers

Numerical studies implementing different versions of the collisionless Ohm's law have shown a reconnection rate insensitive to the nature of the non-ideal mechanism occurring at the X line, as soon as the Hall effect is operating. Consequently, the dissipation mechanism occurring in the vicinity of the reconnection site in collisionless systems is usually thought not to have a dynamical role beyond the violation of the frozen-in condition. The interpretation of recent studies has, however, led to the opposite conclusion that the electron scale dissipative processes play an important dynamical role in preventing an elongation of the electron layer from throttling the reconnection rate. This work re-visits this topic with a new approach. Instead of focusing on the extensively studied symmetric configuration, we aim to investigate whether the macroscopic properties of collisionless reconnection are affected by the dissipation physics in asymmetric configurations, for which the effect of the Hall physics is substantially modified. Because it includes all the physical scales a priori important for collisionless reconnection (Hall and ion kinetic physics) and also because it allows one to change the nature of the non-ideal electron scale physics, we use a (two dimensional) hybrid model. The effects of numerical, resistive, and hyper-resistive dissipation are studied. In a first part, we perform simulations of symmetric reconnection with different non-ideal electron physics. We show that the model captures the already known properties of collisionless reconnection. In a second part, we focus on an asymmetric configuration where the magnetic field strength and the density are both asymmetric. Our results show that contrary to symmetric reconnection, the asymmetric model evolution strongly depends on the nature of the mechanism which breaks the field line connectivity. The dissipation occurring at the X line plays an important role in preventing the electron current layer from elongating and forming plasmoids.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Path sampling of recurrent neural networks by incorporating known physics

Recurrent neural networks have seen widespread use in modeling dynamical systems in varied domains such as weather prediction, text prediction and several others. Often one wishes to supplement the experimentally observed dynamics with prior knowledge or intuition about the system. While the recurrent nature of these networks allows them to model arbitrarily long memories in the time series used in training, it makes it harder to impose prior knowledge or intuition through generic constraints. In this work, we present a path sampling approach based on principle of Maximum Caliber that allows us to include generic thermodynamic or kinetic constraints into recurrent neural networks. We show the method here for a widely used type of recurrent neural network known as long short-term memory network in the context of supplementing time series collected from different application domains. These include classical Molecular Dynamics of a protein and Monte Carlo simulations of an open quantum system continuously losing photons to the environment and displaying Rabi oscillations. Our method can be easily generalized to other generative artificial intelligence models and to generic time series in different areas of physical and social sciences, where one wishes to supplement limited data with intuition or theory based corrections.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Multi-Timescale Integrated Dynamics and Scheduling for Solar (MIDAS-Solar) (Final Technical Report)

Solar photovoltaic (PV) installations have experienced unprecedented growth in the United States. PV will become not only an energy producer but also a necessary provider of ancillary services at multiple timescales. Conventional methods to simulate power systems operations - such as long-term production simulation (which typically considers schedules from hours to minutes by using an optimization framework) and short-term transient studies (which simulate dynamics from seconds to sub-seconds using state variables and differential equations) - are not sufficient for studying the multiple-timescale variation of solar generation and its impact on system reliability. Long-term system economics and short-term system dynamics are highly coupled, particularly when the penetration level of renewable generation is extremely high, because the uncertainty and variability of solar generation will impact both power system steady-state and dynamic performance. This project helps meet and exceed the U.S. Department of Energy Office of Energy Efficiency and Renewable Energy Solar Energy Technologies Office goal of systems integration by directly addressing this stability and reliability challenge for power grid planning and operation. We have developed a temporally comprehensive, closed-loop simulation model, named Multi-timescale Integrated Dynamics and Scheduling (MIDAS), that seamlessly simulates power system operations from economic scheduling (day-ahead to hours) to dynamic response analysis (seconds to sub-seconds). For schedules with very high levels of inverter-based resources (IBRs), up to and including 100%, the stability of grid controls has been evaluated through electromagnetic transient (EMT) simulations and power-hardware-in-the-loop (PHIL) simulations of key transient events at key schedule points. Specifically, MIDAS provides: 1) a closed-loop simulation framework for simulating timescales from economic scheduling to dynamic stability analysis; 2) machine learning-based stability assessment; 3) EMT modeling and analysis for large-scale power systems; 4) MIDAS PHIL test bed. We worked with Hawaii Electric Companies to apply the MIDAS study framework to a Maui grid study. The entire island's transmission system was modeled in detail - from a yearly scheduling model, to a second-level frequency dynamic model, down to a sub-second-scale EMT model to address critical stability issues. The project demonstrated how MIDAS can help system planners and operators assess system reliability and stability while the power grid is marching toward a high-renewable, high-IBR future. In this Maui grid study, we found that 100% instantaneous IBR operation is achievable in EMT simulation and PHIL testing, and grid planners and operators might need new analysis/simulation tools to assess grid reliability and stability in the scheduling stage. MIDAS will bring Maui and other systems closer to 100% clean and stable energy futures. (In this study, we examined transient stability. Other topics necessary for 100% IBR operation, such as protection and resource adequacy, were not examined.)

100% Renewables↗

DOE OSTI2025

Novel Design and Fabrication of a High Frequency Transient Heat Flux Sensor for Use in an RDE

Rotating detonation engine (RDE) combustion systems have been a topic of interest in the pressure gain combustion community for their benefits over traditional gas turbine engine combustors. However, cooling requirements for these engines are significantly higher and less predictable than non-detonating engines. To understand the high-speed heat transfer dynamics inside an RDE, a novel, high-frequency heat flux gage is presented. This study aims to design a robust, single-sided sensor that can withstand the high temperature and harsh environment of an RDE for extended durations. Sensor bench testing is performed using a hot plate as a heat source, and the sensor response is compared to a finite-element analysis (FEA) model. The sensor response is then tested inside a water-cooled RDE and the wall heat flux is compared to calorimetry data.

rotating detonation engines↗

DOE OSTI2025

Novel Design and Fabrication of a High Frequency Transient Heat Flux Sensor for Use in an RDE

rotating detonation engines↗

DOE OSTI2025

Time-resolved tracking of cellulose biosynthesis and assembly during cell wall regeneration in live Arabidopsis protoplasts

Cellulose, the most abundant polysaccharide on earth composing plant cell walls, is synthesized by coordinated action of multiple enzymes in cellulose synthase complexes embedded within the plasma membrane. Multiple chains of cellulose fibrils form intertwined extracellular matrix networks. It remains largely unknown how newly synthesized cellulose is assembled into an intricate fibril network on cell surfaces. Here, we have established an in vivo time-resolved imaging platform to continuously visualize cellulose biosynthesis and fibril network assembly onArabidopsis thalianaprotoplast surfaces as the primary cell wall regenerates. Our observations provide the basis for a model of cellulose fibril network development in protoplasts driven by an interplay of multiscale dynamics that includes rapid diffusion and coalescence of nascent cellulose fibrils, processive elongation of single fibrils, and cellulose fibrillar network rearrangement during maturation. This study provides fresh insights into the dynamic and mechanistic aspects of cell wall synthesis at the single-cell level.

Science & Technology - Other Topics↗

DOE OSTI2024

Allosteric control of dynamin-related protein 1 through a disordered C-terminal Short Linear Motif

Abstract The mechanochemical GTPase dynamin-related protein 1 (Drp1) catalyzes mitochondrial and peroxisomal fission, but the regulatory mechanisms remain ambiguous. Here we find that a conserved, intrinsically disordered, six-residue Short Linear Motif at the extreme Drp1 C-terminus, named CT-SLiM, constitutes a critical allosteric site that controls Drp1 structure and function in vitro and in vivo. Extension of the CT-SLiM by non-native residues, or its interaction with the protein partner GIPC-1, constrains Drp1 subunit conformational dynamics, alters self-assembly properties, and limits cooperative GTP hydrolysis, surprisingly leading to the fission of model membranes in vitro. In vivo, the involvement of the native CT-SLiM is critical for productive mitochondrial and peroxisomal fission, as both deletion and non-native extension of the CT-SLiM severely impair their progression. Thus, contrary to prevailing models, Drp1-catalyzed membrane fission relies on allosteric communication mediated by the CT-SLiM, deceleration of GTPase activity, and coupled changes in subunit architecture and assembly-disassembly dynamics.

Science & Technology - Other Topics↗

DOE OSTI2022

Kinetic frustration by limited bond availability controls the LAT protein condensation phase transition on membranes

LAT is a membrane-linked scaffold protein that undergoes a phase transition to form a two-dimensional protein condensate on the membrane during T cell activation. Governed by tyrosine phosphorylation, LAT recruits various proteins that ultimately enable condensation through a percolation network of discrete and selective protein-protein interactions. Here, we describe detailed kinetic measurements of the phase transition, along with coarse-grained model simulations, that reveal that LAT condensation is kinetically frustrated by the availability of bonds to form the network. Unlike typical miscibility transitions in which compact domains may coexist at equilibrium, the LAT condensates are dynamically arrested in extended states, kinetically trapped out of equilibrium. Modeling identifies the structural basis for this kinetic arrest as the formation of spindle arrangements, favored by limited multivalent binding interactions along the flexible, intrinsically disordered LAT protein. These results reveal how local factors controlling the kinetics of LAT condensation enable formation of different, stable condensates, which may ultimately coexist within the cell.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Water Resources Utilization and Protection in the Coal Mining Area of Northern China

This study investigates multiple types of water resources in the western mining area in China, their supply-demand balance by using the same dimension gray recurrence dynamic model GM (1, 1), and water content coefficients of mines to ease water supply-demand contradiction. A multi-objective programming model is proposed for optimal water resources allocation management. Optimal technical schemes for water resources allocation among different users are obtained. The optimization model improves upon the previous studies by using water demand and water supply forecast. Coordinated development for mining safety, mine water utilization, and remediation and control of water environment is achieved.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Squirming motion of baby skyrmions in nematic fluids

Skyrmions are topologically protected continuous field configurations that cannot be smoothly transformed to a uniform state. They behave like particles and give origins to the field of skyrmionics that promises racetrack memory and other technological applications. Unraveling the non-equilibrium behavior of such topological solitons is a challenge. We realize skyrmions in a chiral liquid crystal and, using numerical modeling and polarized video microscopy, demonstrate electrically driven squirming motion. We reveal the intricate details of non-equilibrium topology-preserving textural changes driving this behavior. Direction of the skyrmion’s motion is robustly controlled in a plane orthogonal to the applied field and can be reversed by varying frequency. Our findings may spur a paradigm of soliton dynamics in soft matter, with a rich interplay between topology, chirality, and orientational viscoelasticity.

Science & Technology - Other Topics↗

DOE OSTI2018

Squeezing and stick–slip friction behaviors of lubricants in boundary lubrication

The fundamental questions of how lubricant molecules organize into a layered structure under nanometers confinement and what is the interplay between layering and friction are still not well answered in the field of nanotribology. While the phase transition of lubricants during a squeeze-out process under compression is a long-standing controversial debate (i.e., liquid-like to solid-like phase transition versus amorphous glass-like transition), recent different interpretations to the stick–slip friction of lubricants in boundary lubrication present new challenges in this field. Here, we carry out molecular dynamics simulations of a model lubricant film (cyclohexane) confined between molecularly smooth surfaces (mica)––a prototypical model system studied in surface force apparatus or surface force balance experiments. Through fully atomistic simulations, we find that repulsive force between two solid surfaces starts at about seven lubricant layers ( n = 7) and the lubricant film undergoes a sudden liquid-like to solid-like phase transition at n < 6 monolayers thickness. Shear of solidified lubricant films at three- or four-monolayer thickness results in stick–slip friction. The sliding friction simulation shows that instead of shear melting of the film during the slip of the surface, boundary slips at solid–lubricant interfaces happen, while the solidified structure of the lubricant film is well maintained during repeated stick–slip friction cycles. Moreover, no dilation of the lubricant film during the slip is observed, which is surprisingly consistent with recent surface force balance experimental measurements.

42 ENGINEERING↗

DOE OSTI2025

Mechanical Resonant Sensing of Spin Texture Dynamics in a 2D Antiferromagnet

Abstract The coupling between the spin degrees of freedom and macroscopic mechanical motions, including striction, shearing, and rotation, has attracted wide interest with applications in actuation, transduction, and information processing. Experiments so far have established the mechanical responses to the long‐range ordered or isolated single spin states. However, it remains elusive whether mechanical motions can couple to a different type of magnetic structure, the non‐collinear spin textures, which exhibit nanoscale spatial variations of spin (domain walls, skyrmions,etc.) and are promising candidates to realize high‐speed computing devices. Here, collective spin texture dynamics is detected with nanoelectromechanical resonators fabricated from 2D antiferromagnetic (AFM) MnPS 3 with 10 −9 strain sensitivity. By examining radio frequency mechanical oscillations under magnetic fields, new magnetic transitions are identified with sharp dips in resonant frequency. They are attributed to collective AFM domain wall motions as supported by the analytical modeling of magnetostriction and large‐scale spin‐dynamics simulations. Additionally, an abnormally large modulation in the mechanical nonlinearity at the transition field infers a fluid‐like response due to ultrafast domain motion. The work establishes a strong coupling between spin texture and mechanical dynamics, laying the foundation for electromechanical manipulation of spin texture and developing quantum hybrid devices.

Chemistry↗

DOE OSTI2017

The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions

Tungsten is a promising plasma facing material for fusion reactors. Despite many favorable properties, helium ions incoming from the plasma are known to dramatically affect the microstructure of tungsten, leading to bubble growth, blistering, and/or to the formation of fuzz. In order to develop mitigation strategies, it is essential to understand the atomistic processes that lead to bubble formation and subsequent microstructural changes. In this work, we use large-scale Accelerated Molecular Dynamics simulations to investigate small (N=1,2) V N He M vacancy/helium complexes, which serve as the nuclei for larger helium bubble growth, over timescales reaching into the milliseconds under conditions typical of the operation of fusion reactors. These complexes can interconvert between different I L V N+L He M variants via Frenkel pair nucleation (leading to the creation of a additional vacancy/interstitial pair) and annihilation events; sequences of these events can lead to net migration of these embryonic bubbles. The competition between nucleation and annihilation produces a very complex dependence of the diffusivity on the number of heliums. Finally, through cluster dynamics simulations, we show that diffusion of these complexes provides an efficient pathway for helium release at fluxes expected in fusion reactors, and hence that accounting for the mobility of these complexes is crucial.

36 MATERIALS SCIENCE↗