Results for “Trajectory Generation” — Page 92

NASA NTRS2018

Towards Informing an Intuitive Mission Planning Interface for Autonomous Multi-Asset Teams via Image Descriptions

Establishing a basis for certification of autonomous systems using trust and trustworthiness is the focus of Autonomy Teaming and TRAjectories for Complex Trusted Operational Reliability (ATTRACTOR). The Human-Machine Interface (HMI) team is working to capture and utilize the multitude of ways in which humans are already comfortable communicating mission goals and translate that into an intuitive mission planning interface. Several input/output modalities (speech/audio, typing/text, touch, and gesture) are being considered and investigated in the context human-machine teaming for the ATTRACTOR design reference mission (DRM) of Search and Rescue or (more generally) intelligence, surveillance, and reconnaissance (ISR). The first of these investigations, the Human Informed Natural-language GANs Evaluation (HINGE) data collection effort, is aimed at building an image description database to train a Generative Adversarial Network (GAN). In addition to building an image description database, the HMI team was interested if, and how, modality (spoken vs. written) affects different aspects of the image description given. The results will be analyzed to better inform the designing of an interface for mission planning.

Generative Adversarial Network (GAN)↗

NASA NTRS2022

Robust Vision-based Multi-spacecraft Guidance Navigation and Control using CNN-based Pose Estimation

In this paper, we present an end-to-end simulation framework for tracking an uncooperative Target spacecraft in Low Earth Orbit using a CubeSat-class Ego spacecraft outfitted with a camera. Currently, capturing high-fidelity realistic images in space for this scenario is difficult and exorbitantly expensive. Therefore, we developed a framework to simulate the spacecraft orbits in Basilisk software and generate high-fidelity realistic images of spacecraft in Unreal Engine, including the effects from Sun, Earth, Moon and stars. The Ego spacecraft uses cameras to capture images of the uncooperative Target and estimates its position and attitude using a CNN based 6DOF pose estimation pipeline, eliminating need for large SWAP-C(Size, Weight, Power and Cost) sensors like LIDAR or reliance on inter-spacecraft communication, This CNN, which is motivated by ESA’s Pose Estimation challenge of 2019, is trained using simulated data from our end-to-end simulation framework. We compare the performance of two distinct CNNbased algorithms for pose estimation along a nominal trajectory. In presence of non-Gaussian modeling uncertainties, the statedependent estimation error is characterized with a quadratic upper-bound. The quadratically-bounded error can be used by a robust controller to maneuver

Rahmani, Amir↗

NASA NTRSDate not supplied

Optimal Sensor Mobility Design for Target Tracking with Distributed Sensing, Communication and Computing Infrastructure

The paper presents an airborne target tracking approach with data fusion from distributed stationary and mobile sensor network transmitted through a wireless/wired communication network and using a distributed computing infrastructure. To obtain high quality measurements, sensor flight platforms' positions and orientations are optimized with respect to the available target's position and velocity estimates, and a formation control strategy is applied to derive desired trajectories for the flight platforms. As sensors move, the communication network topology switching is determined using the worst-case approach to handle uncertainties in the target's and sensors' positions, which alters communication delays for sensors' data transmission to computing centers. An optimal data migration algorithm is periodically applied to determine these communication delays for each sensor and the optimal location with minimum end-to-end latency for the target tracking algorithm execution, which is based on adaptive information fusion from multi-modal mobile and stationary sensors inside an Extended Kalman Filter framework. The approach is validated in a desktop simulation environment using synthetic sensor data generated for a simulated target's flight.

Distributed sensing↗

DOE OSTI2023

First Measurement of Inclusive Muon Neutrino Charged Current Triple Differential Cross Section on Argon

The field of accelerator neutrino experiments is entering an era of precision oscillation measurements where the remaining unknown neutrino measurements will be determined. The upcoming DUNE and Hyper-K experiments aim to determine the neutrino mass hierarchy and degree of Charge-Parity (CP) violation in the neutrino sector, providing potential insight on the matter-antimatter imbalance observed in the universe. However, these experiments require highly accurate measurements, and neutrino cross section modeling uncertainties may limit their capabilities. Cross section measurements at current- generation experiments can aid the development of neutrino interaction models to reduce these uncertainties. This is especially true for measurements of neutrino energy, as it drives neutrino oscillations and is of key importance to oscillation experiments. The MicroBooNE experiment uses a Liquid Argon Time Projection Chamber (LArTPC) to produce neutrino-argon cross sections as one of its physics goals. The MicroBooNE detector’s fully active volume, precision reconstruction, and calorimetry information are leveraged in the Wire-Cell analysis to produce a muon neutrino selection that is 92% pure while maintaining 68% efficiency. A reconstruction chain featuring a fully 3D charge reconstruction and a graph-based particle trajectory fit are used to produce accurate measurements of lepton kinematics as well as visible hadronic energy produced in a neutrino interaction. This thesis presents the first neutrino-argon triple-differential cross section measurement, targeting inclusive charged-current final states. Wiener SVD unfolding is used to produce a measurement over neutrino energy, muon momentum, and muon scattering angle. A series of constrained goodness of fit tests are used to demonstrate the validity of MicroBooNE’s model in describing the distribution of reconstructed kinematics seen in data to ensure the accuracy of unfolding. The validated unfolding to neutrino energy represents a step forward in the field of neutrino cross sections, and demonstrates the capabilities of the LArTPC detector.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Implosion dynamics of triple-nozzle gas-puff z pinches on COBRA

Experiments on the 1-MA, 220-ns COBRA generator at Cornell University were conducted to provide detailed measurements of structured cylindrical gas-puff z pinches. In the experiments, a 7 cm diameter triple-nozzle gas valve assembly with concentric outer and inner annular nozzles and a central gas jet initialize the z-pinch load with various working gases, radial density profiles, and externally applied axial magnetic fields. Planar laser-induced fluorescence provides a measure of the initial neutral gas density of the load, while three-frame laser shearing interferometry and multi-frame extreme ultraviolet (XUV) cameras reveal the formation and propagation of a magneto-Rayleigh–Taylor (MRT) unstable shock layer. Implosion trajectories are compared to simple, experimentally informed models and found to be in good agreement. Differences in the structure of the accelerating plasma sheath and evolution of the MRT instability are observed for different gas species and axial magnetic field strengths, correlating with differences in pinch uniformity and x-ray emission. Here, the average instability growth is compared to linear MRT theory predictions using the instantaneous acceleration of the best-fit implosion models and characteristic instability wavelength, with the effective Atwood number and seed perturbation size as fit parameters. For high density argon center jets, ionization prior to the arrival of the imploding plasma sheath suggests a heating mechanism consistent with photoionization by XUV self-emission.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1973

A mesh gradient technique for numerical optimization

A class of successive-improvement optimization methods in which directions of descent are defined in the state space along each trial trajectory are considered. The given problem is first decomposed into two discrete levels by imposing mesh points. Level 1 consists of running optimal subarcs between each successive pair of mesh points. For normal systems, these optimal two-point boundary value problems can be solved by following a routine prescription if the mesh spacing is sufficiently close. A spacing criterion is given. Under appropriate conditions, the criterion value depends only on the coordinates of the mesh points, and its gradient with respect to those coordinates may be defined by interpreting the adjoint variables as partial derivatives of the criterion value function. In level 2, the gradient data is used to generate improvement steps or search directions in the state space which satisfy the boundary values and constraints of the given problem.

Willis, E. A., Jr.↗

DOE OSTI2021

Suppressing the enhancement of stimulated Raman scattering in inhomogeneous plasmas by tuning the modulation frequency of a broadband laser

The stimulated Raman scattering (SRS) instability can inhibit the performance of laser driven inertial confinement fusion (ICF) implosions by scattering light into unwanted directions or by generating hot electrons that preheat the target fuel. In principle, ICF target designs can avoid parameter regimes conducive to large, linear SRS gains. In practice, kinetic inflation—the nonlinear enhancement of SRS due to electron trapping in the excited plasma wave—makes this difficult. Here we show that laser bandwidth in the form of frequency modulation can either decrease or increase the inflationary SRS (iSRS) threshold in inhomogeneous plasmas depending on the maximum chirp of the laser pulse. The threshold, mapped out by a series of particle-in-cell simulations, exhibits a minimum when the frequency change within the pulse cancels the spatial detuning due to density inhomogeneities along the trajectory of the scattered light. In conclusion, by tuning the pump laser parameters away from this minimum, the iSRS threshold can be larger than at zero bandwidth, providing a path to mitigating kinetic inflation in ignition relevant plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Cellulose synthase-like D movement in the plasma membrane requires enzymatic activity

Cellulose Synthase-Like D (CSLD) proteins, important for tip growth and cell division, are known to generate β-1,4-glucan. However, whether they are propelled in the membrane as the glucan chains they produce assemble into microfibrils is unknown. To address this, we endogenously tagged all eight CSLDs in Physcomitrium patens and discovered that they all localize to the apex of tip-growing cells and to the cell plate during cytokinesis. Actin is required to target CSLD to cell tips concomitant with cell expansion, but not to cell plates, which depend on actin and CSLD for structural support. Like Cellulose Synthase (CESA), CSLD requires catalytic activity to move in the plasma membrane. We discovered that CSLD moves significantly faster, with shorter duration and less linear trajectories than CESA. In contrast to CESA, CSLD movement was insensitive to the cellulose synthesis inhibitor isoxaben, suggesting that CSLD and CESA function within different complexes possibly producing structurally distinct cellulose microfibrils.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Divergent Evolution of Early Terrestrial Fungi Reveals the Evolution of Mucormycosis Pathogenicity Factors

Abstract Fungi have evolved over millions of years and their species diversity is predicted to be the second largest on the earth. Fungi have cross-kingdom interactions with many organisms that have mutually shaped their evolutionary trajectories. Zygomycete fungi hold a pivotal position in the fungal tree of life and provide important perspectives on the early evolution of fungi from aquatic to terrestrial environments. Phylogenomic analyses have found that zygomycete fungi diversified into two separate clades, the Mucoromycota which are frequently associated with plants and Zoopagomycota that are commonly animal-associated fungi. Genetic elements that contributed to the fitness and divergence of these lineages may have been shaped by the varied interactions these fungi have had with plants, animals, bacteria, and other microbes. To investigate this, we performed comparative genomic analyses of the two clades of zygomycetes in the context of Kingdom Fungi, benefiting from our generation of a new collection of zygomycete genomes, including nine produced for this study. We identified lineage-specific genomic content that may contribute to the disparate biology observed in these zygomycetes. Our findings include the discovery of undescribed diversity in CotH, a Mucormycosis pathogenicity factor, which was found in a broad set of zygomycetes. Reconciliation analysis identified multiple duplication events and an expansion of CotH copies throughout the Mucoromycotina, Mortierellomycotina, Neocallimastigomycota, and Basidiobolus lineages. A kingdom-level phylogenomic analysis also identified new evolutionary relationships within the subphyla of Mucoromycota and Zoopagomycota, including supporting the sister-clade relationship between Glomeromycotina and Mortierellomycotina and the placement of Basidiobolus as sister to other Zoopagomycota lineages.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Hydrogen and Electric Charging Infrastructure for Heavy-Duty Trucks: A Nationally Scalable Megaregion Assessment

Decarbonizing regional and long-haul freight is challenging due to the limitations of battery-electric commercial vehicles and infrastructure constraints. Hydrogen fuel cell medium- and heavy-duty vehicles (MHDVs) offer a viable alternative, aligning with the decarbonization goals of the Department of Energy and commercial entities. Historically, alternative fuels like compressed natural gas and liquefied propane gas have faced slow adoption due to barriers like infrastructure availability. To avoid similar issues, effective planning and deploying zero-emission hydrogen fueling infrastructure is crucial. This research develops deployment plans for affordable, accessible, and sustainable hydrogen refueling stations, supporting stakeholders in the decarbonized commercial vehicle freight system. It aims to benefit underserved and rural energy-stressed communities by improving air quality, reducing noise pollution, and enhancing energy resiliency. This research also provides a blueprint for replacing diesel in over-the-road Class 8 freight truck applications with hydrogen fueling solutions. The study focuses on the Texas Triangle Megaregion (I-45, I-35, and I-10), the I-10 corridor between San Antonio, TX, and Los Angeles, CA, and the I-5/CA-99 corridors between Los Angeles, CA, and San Francisco, CA. This area represents a significant portion of U.S. heavy-duty freight movement, carrying ~8.5% of the national freight volume. Using the OR-AGENT (Optimal Regional Architecture Generation for Efficient National Transport) modeling framework, the study conducts an advanced assessment of commercial vehicles, road and freight networks, and energy systems. The framework integrates data on freight mobility, traffic, weather, and energy pathways to deliver a region-specific, optimized vehicles powertrain architectures, infrastructure deployment solutions, operational logistics, and energy pathways. By considering all vehicle origin-destination pairs utilizing these corridors and all feasible fueling station location options, the framework's genetic algorithm identifies the minimum number and optimal locations of hydrogen refueling stations, ensuring no vehicle is stranded. It also determines fuel schedules and quantities at each station. A roadmap for station deployment based on multiple adoption trajectories ensures a strategic rollout of hydrogen refueling infrastructure.

Sujan, Vivek [ORNL] (ORCID:0000000269882342)↗

NASA NTRS1988

Optimal cooperative time-fixed impulsive rendezvous

A method has been developed for determining optimal, i.e., minimum fuel, trajectories for the fixed-time cooperative rendezvous of two spacecraft. The method presently assumes that the vehicles perform a total of three impulsive maneuvers with each vehicle being active, that is, making at least one maneuver. The cost of a feasible 'reference' trajectory is improved by an optimizer which uses an analytical gradient developed using primer vector theory and a new solution for the optimal terminal (rendezvous) maneuver. Results are presented for a large number of cases in which the initial orbits of both vehicles are circular but in which the initial positions of the vehicles and the allotted time for rendezvous are varied. In general, the cost of the cooperative rendezvous is less than that of rendezvous with one vehicle passive. Further improvement in cost may be obtained in the future when additional, i.e., midcourse, impulses are allowed and inserted as indicated for some cases by the primer vector histories which are generated by the program.

Mirfakhraie, Koorosh↗

NASA NTRSDate not supplied

Space Nuclear Propulsion for Deep Space Science Missions

The use of nuclear thermal propulsion (NTP) 1 and nuclear electric propulsion (NEP) 2 systems on deep space science missions to the outer planets and into the interstellar medium 3 can yield significant spacecraft system and mission performance benefits and improvements relative to the use of conventional chemical propulsion systems. Several recent and ongoing programs are developing the technologies and systems required to realize a near-term deep space nuclear propulsion capability. NTP provides improved propulsion efficiencies compared to chemical propulsion, while also providing substantial thrust. This combination of high thrust and increased specific impulse (I_sp) provides high acceleration and extended thrusting periods, enabling greatly reduced trip-times on certain types of missions compared to various propulsive alternatives. For examples, compared to a baseline mission using chemical propulsion, NTP-powered missions to Jupiter or Uranus could deliver approximately 2.4-3.6 times more payload (in the case of Jupiter, the payload delivery is significantly larger than the Juno spacecraft). In this comparison, the higher end of the payload advantage is obtained when the trip time is held equal for the NTP-powered vehicle and a vehicle using a chemical propulsion departure stage. NTP systems are presently under development by multiple government agencies. NASA’s Space Nuclear Propulsion (SNP) project aims to demonstrate a hydrogen-fed NTP engine at 900 s specific impulse (I_sp) and approximately 10-15 klb_f of thrust. DARPA’s Demonstration Rocket for Agile Cislunar Operations (DRACO) program is targeting a demonstration of an NTP system in the cislunar space between the Earth and the Moon. An appropriately phased development plan that applies the development of the reactor technology for an NTP engine in this performance class and leverages mature, existing liquid rocket component hardware provides a path to a lower cost propulsion system that can be realized on a shorter development schedule. NEP, with high Isp in the 2,000-8,000 s range, can also provide advantages over chemical propulsion, including a much greater payload delivery mass and the flexibility for planners to trade between delivered mass and a wider window of mission trajectory options. Electric propulsion (EP) systems have demonstrated great utility, performing notably on the Dawn mission to enable rendezvous and orbital insertion at two separate bodies, Vesta and Ceres. An NEP-powered vehicle would have a similar capability to visit multiple bodies, loitering at each before moving to the next. A 10 kW_e NEP system provides a power- rich environment on the spacecraft that is simply not possible using present radioisotope power systems, giving mission planners more scientific instrument and communication hardware options. Several programs and projects are presently developing NEP systems and subsystems in the 10 kW_e power range, leveraging past reactor work and recent nuclear power generation risk-reduction demonstration activities such as the Demonstration Using Flattop Fission (DUFF) and the Kilopower Reactor Using Stirling TechnologY (KRUSTY). The goal of the Air Force Research Laboratory’s Joint Energy Technology Supplying On-Orbit Nuclear Power (JETSON) program is an in-space demonstration vehicle that has a 10 kW_e -class fission power source. These past and present efforts can be combined with the ongoing development of 10 kW_e -class electric propulsion systems (notably the NEXT-C ion thruster or the Hall-effect thrusters for Power and Propulsion Element of the Lunar Gateway) to provide a pathway to a low-cost, reliable NEP system for deep space science application.

Kurt A. Polzin↗

NASA NTRSDate not supplied

Space Nuclear Propulsion for Deep Space Science Missions

The use of nuclear thermal propulsion (NTP) 1 and nuclear electric propulsion (NEP) 2 systems on deep space science missions to the outer planets and into the interstellar medium 3 can yield significant spacecraft system and mission performance benefits and improvements relative to the use of conventional chemical propulsion systems. Several recent and ongoing programs are developing the technologies and systems required to realize a near-term deep space nuclear propulsion capability. NTP provides improved propulsion efficiencies compared to chemical propulsion, while also providing substantial thrust. This combination of high thrust and increased specific impulse (I_sp) provides high acceleration and extended thrusting periods, enabling greatly reduced trip-times on certain types of missions compared to various propulsive alternatives. For examples, compared to a baseline mission using chemical propulsion, NTP-powered missions to Jupiter or Uranus could deliver approximately 2.4-3.6 times more payload (in the case of Jupiter, the payload delivery is significantly larger than the Juno spacecraft). In this comparison, the higher end of the payload advantage is obtained when the trip time is held equal for the NTP-powered vehicle and a vehicle using a chemical propulsion departure stage. NTP systems are presently under development by multiple government agencies. NASA’s Space Nuclear Propulsion (SNP) project aims to demonstrate a hydrogen-fed NTP engine at 900 s specific impulse (I_sp) and approximately 10-15 klb_f of thrust. DARPA’s Demonstration Rocket for Agile Cislunar Operations (DRACO) program is targeting a demonstration of an NTP system in the cislunar space between the Earth and the Moon. An appropriately phased development plan that applies the development of the reactor technology for an NTP engine in this performance class and leverages mature, existing liquid rocket component hardware provides a path to a lower cost propulsion system that can be realized on a shorter development schedule. NEP, with high Isp in the 2,000-8,000 s range, can also provide advantages over chemical propulsion, including a much greater payload delivery mass and the flexibility for planners to trade between delivered mass and a wider window of mission trajectory options. Electric propulsion (EP) systems have demonstrated great utility, performing notably on the Dawn mission to enable rendezvous and orbital insertion at two separate bodies, Vesta and Ceres. An NEP-powered vehicle would have a similar capability to visit multiple bodies, loitering at each before moving to the next. A 10 kW_e NEP system provides a power- rich environment on the spacecraft that is simply not possible using present radioisotope power systems, giving mission planners more scientific instrument and communication hardware options. Several programs and projects are presently developing NEP systems and subsystems in the 10 kW_e power range, leveraging past reactor work and recent nuclear power generation risk-reduction demonstration activities such as the Demonstration Using Flattop Fission (DUFF) and the Kilopower Reactor Using Stirling TechnologY (KRUSTY). The goal of the Air Force Research Laboratory’s Joint Energy Technology Supplying On-Orbit Nuclear Power (JETSON) program is an in-space demonstration vehicle that has a 10 kW_e -class fission power source. These past and present efforts can be combined with the ongoing development of 10 kW_e -class electric propulsion systems (notably the NEXT-C ion thruster or the Hall-effect thrusters for Power and Propulsion Element of the Lunar Gateway) to provide a pathway to a low-cost, reliable NEP system for deep space science application.

Kurt A. Polzin↗

NASA NTRS1986

Approach trajectory planning system for maximum concealment

A computer-simulation study was undertaken to investigate a maximum concealment guidance technique (pop-up maneuver), which military aircraft may use to capture a glide path from masked, low-altitude flight typical of terrain following/terrain avoidance flight enroute. The guidance system applied to this problem is the Fuel Conservative Guidance System. Previous studies using this system have concentrated on the saving of fuel in basically conventional land and ship-based operations. Because this system is based on energy-management concepts, it also has direct application to the pop-up approach which exploits aircraft performance. Although the algorithm was initially designed to reduce fuel consumption, the commanded deceleration is at its upper limit during the pop-up and, therefore, is a good approximation of a minimum-time solution. Using the model of a powered-lift aircraft, the results of the study demonstrated that guidance commands generated by the system are well within the capability of an automatic flight-control system. Results for several initial approach conditions are presented.

Warner, David N., Jr.↗

DOE OSTI2019

Computation and consequences of high order amplitude- and parameter-dependent tune shifts in storage rings for high precision measurements

Nonlinear effects of the various electric field and magnetic field components of storage rings to confine the particles and bend their trajectory can cause substantial amplitude-dependent tune shifts within the beam. Furthermore, tune shifts are often sensitive to variations of system parameters, e.g. total particle momentum offsets $δp$. Such amplitude- and parameter-dependent tune shifts influence the dynamics and stability of a beam in particle storage rings. Thus, it is critical for high precision measurements to analyze and understand these influences. On this basis, we present in this paper normal form methods for the calculation of high order amplitude and system parameter dependencies of the horizontal and vertical tunes in storage rings using the differential algebra (DA) framework within COSY INFINITY. A storage ring is simulated using COSY INFINITY to generate a DA Poincaré return map describing the transverse phase space behavior after each revolution in the storage ring. The map is expanded around the parameter-dependent closed orbit of the system before transforming the resulting map into normal form coordinates to extract the high order tune dependencies on the phase space amplitude and variation in the system parameters. As a specific example, a storage ring similar to the Storage Ring of the Muon g-2 Experiment at Fermilab (E989) is investigated.

43 PARTICLE ACCELERATORS↗

NASA NTRS1993

Aerodynamic flight control to increase payload capability of future launch vehicles

In this report, we provide some examples of French, Russian, Chinese, and Japanese launch vehicles that have utilized fins in their designs. Next, the aerodynamic design of the fins is considered in Section 3. Some comments on basic static stability and control theory are followed by a brief description of an aerodynamic characteristics prediction code that was used to estimate the characteristics of a modified NLS 1.5 Stage vehicle. Alternative fin designs are proposed and some estimated aerodynamic characteristics presented and discussed. Also included in Section 3 is a discussion of possible methods of enhancement of the aerodynamic efficiency of fins, such as vortex generators and jet flaps. We consider the construction of fins for launch vehicles in Section 4 and offer an assessment of the state-of-the-art in the use of composites for aerodynamic control surfaces on high speed vehicles. We also comment on the use of smart materials for launch vehicle fins. The dynamic stability and control of a launch vehicle that utilizes both thrust vector control (engine nozzle gimballing) and movable fins is the subject addressed in Section 5. We give a short derivation of equations of motion for a launch vehicle moving in a vertical plane above a spherical earth, discuss the use of a gravity-turn nominal trajectory, and give the form of the period equations linearized about such a nominal. We then consider feedback control of vehicle attitude using both engine gimballing and fin deflection. Conclusions are stated and recommendations made in Section 6. An appendix contains aerodynamic data in tabular and graphical formats.

Cochran, John E., Jr.↗

DOE OSTI2021

Permutationally Invariant Polynomial Expansions with Unrestricted Complexity

A general strategy is presented for constructing and validating permutationally invariant polynomial (PIP) expansions for chemical systems of any stoichiometry. Demonstrations are made for three categories of gas-phase dynamics and kinetics: collisional energy-transfer trajectories for predicting pressure-dependent kinetics, three-body collisions for describing transient van der Waals adducts relevant to atmospheric chemistry, and nonthermal reactivity via quasiclassical trajectories. In total, 30 systems are considered with up to 15 atoms and 39 degrees of freedom. Permutational invariance is enforced in PIP expansions with as many as 13 million terms and 13 permutationally distinct atom types by taking advantage of petascale computational resources. The quality of the PIP expansions is demonstrated through the systematic convergence of in-sample and out-of-sample errors with respect to both the number of training data and the order of the expansion, and these errors are shown to predict errors in the dynamics for both reactive and nonreactive applications. Here, the parallelized code distributed as part of this work enables the automation of PIP generation for complex systems with multiple channels and flexible user-defined symmetry constraints and for automatically removing unphysical unconnected terms from the basis set expansions, all of which are required for simulating complex reactive systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Interference Provides Clarity: Direct Observation of 2D Materials at Fluid–Fluid Interfaces

Monolayer particles of two-dimensional (2D) materials represent a scientifically and technologically interesting class of anisotropic particles with colloidal-scale lateral sizes but sub-nanometer thicknesses. This atomic-scale thickness leads to interesting phenomena that can be exploited in next-generation thin-film technologies, and fluid-fluid interfaces provide a potentially scalable platform to confine, assemble, and deposit functional thin films of 2D materials. However, directly observing how these materials interact and assemble into a given film morphology is experimentally challenging because of their sub-nanometer thicknesses. Here, we demonstrate the ability to directly observe graphene, molybdenum disulfide (MoS2), and hexagonal boron nitride (h-BN) particles at fluid-fluid interfaces using interference reflection microscopy (IRM). Monolayer MoS2 and graphene particles demonstrated >10% optical contrast at an air-water interface, which allowed us to quantitatively analyze in situ images of self-assembled MoS2 particles and to map trajectories of interacting graphene particles. Additionally, the Brownian motion of a graphene particle was tracked and analyzed in the context of passive microrheology theory for 2D particle probes. Our results demonstrate how IRM can be used to obtain quantitative spatiotemporal information regarding the self-assembly and dynamics of 2D materials at fluid-fluid interfaces. It will have a significant impact on our ability to investigate systems of atomically thin particles at fluid-fluid interfaces, an area that has fundamental scientific importance and materials science applications but has suffered from a lack of direct, in situ observation techniques.

2D material↗