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Research and Development of Multiphysics Models in Support of the Conversion of the High Flux Isotope Reactor to Low Enriched Uranium Fuel

The findings presented in this report are results of a five year effort led by the RRD Division of the ORNL, which is focused on research and development toward the conversion of the High Flux Isotope Reactor (HFIR) fuel from high-enriched uranium (HEU) to low-enriched uranium (LEU). This report focuses on the tasks accomplished by the University of Tennessee Knoxville (UTK) team from the Department of Mechanical, Aerospace, and Biomedical Engineering (MABE) that provided expert support in multiphysics modeling of complex problems associated with the LEU conversion of the HFIR reactor. The COMSOL software was used as the main computational modeling tool, whereas Solidworks was also used in support of computer-aided-design (CAD) modeling of the proposed LEU fuel design. The UTK research has been governed by a statement of work (SOW), which was updated annually to clearly define the specific tasks reported herein. Ph.D. student Isaac T. Bodey has focused on heat transfer and fluid flow modeling issues and has been aided by his major professor Dr. Rao V. Arimilli. Ph.D. student Franklin G. Curtis has been focusing on modeling the fluid-structure interaction (FSI) phenomena caused by the mechanical forces acting on the fuel plates, which in turn affect the fluid flow in between the fuel plates, and ultimately the heat transfer, is also affected by the FSI changes. Franklin Curtis has been aided by his major professor Dr. Kivanc Ekici. M.Sc. student Adam R. Travis has focused two major areas of research: (1) on accurate CAD modeling of the proposed LEU plate design, and (2) reduction of the model complexity and dimensionality through interdimensional coupling of the fluid flow and heat transfer for the HFIR plate geometry. Adam Travis is also aided by his major professor, Dr. Kivanc Ekici. We must note that the UTK team, and particularly the graduate students, have been in very close collaboration with Dr. James D. Freels (ORNL technical monitor and mentor) and have benefited greatly from his leadership and expertise in COMSOL modeling of complex physical phenomena. Both UTK and ORNL teams have used COMSOL releases 3.4 through 5.0 inclusive (with particular emphasis on 3.5a, 4.3a, 4.3b, and 4.4) for most of the work described in this report, except where stated otherwise. Just as in the performance of the research, each of the respective sections has been originally authored by respective authors. Therefore, the reader will observe a contrast in writing style throughout this document.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Pairwise interaction extended point-particle model for a random array of monodisperse spheres

This study introduces a new point-particle force model that attempts to account for the hydrodynamic influence of the neighbouring particles in an Eulerian–Lagrangian simulation. In previous point-particle models the force on a particle depends only on Reynolds number and mean volume fraction. Thus, as long as the mean local volume fraction is the same, the force on different particles will be estimated to be the same, even though the precise arrangement of neighbours can be vastly different. From direct numerical simulation (DNS) it has been observed that in a random arrangement of spheres that were distributed with uniform probability, the particle-to-particle variation in force can be as large as the mean drag. Since the Reynolds number and mean volume fraction of all the particles within the array are the same, the standard models fail to account for the significant particle-to-particle force variation within the random array. Here, we develop a model which can compute the drag and lateral forces on each particle by accounting for the precise location of a few surrounding neighbours. A pairwise interaction is assumed where the perturbation flow induced by each neighbour is considered separately, then the effects of all neighbours are linearly superposed to obtain the total perturbation. Faxén correction is used to quantify the force perturbation due to the presence of the neighbours. The single neighbour perturbations are mapped in the vicinity of a reference sphere and stored as libraries. We test the pairwise interaction extended point-particle (PIEP) model for random arrays at two different volume fractions of $\unicode[STIX]{x1D719}=0.1$ and 0.21 and Reynolds numbers in the range $16.5\leqslant Re\leqslant 170$ . The PIEP model predictions are compared against drag and lift forces obtained from the fully resolved DNS simulations performed using the immersed boundary method. Although not perfect, we observe the PIEP model prediction to correlate much better with the DNS results than the classical mean drag model prediction.

Mechanics↗

Autonomous Ocean World Exploration: Advancement of a Virtual Testbed

The search for life (extinct or extant) and potentially habitable bodies in our solar system and beyond is one of the 12 priority science questions outlined in the National Acadamies’ 2022 decadal survey [5]. Extraterrestrial destinations containing liquid water present an opportunity to search for life as we know it, and in recent years an increasing number of such locations have been discovered within our solar system. Several Jovian moons—Europa, Ganymede, and Callisto [10]—and the Saturnian moons Enceladus [8] and Titan [9] are known or suspected to harbor massive subsurface oceans. Of these "ocean worlds", Europa is the focus of at least one planned NASA orbiter mission, Europa Clipper [4], and an early lander mission concept, the Europa Lander [2, 3]. Whereas most robotic missions to the Moon and Mars (e.g. orbiters, rovers, landers) to date have had ground controllers on Earth tightly involved in mission operations, missions to more distant worlds will require a high degree of onboard autonomy due to long communication lags and blackouts, harsh environments (radiation, cold), and more limited battery and hardware life. The past decade has seen great advances in both AI technologies and computing scalability and performance that offer promising solutions for spacecraft autonomy and motivate the software system and research programs described in this paper. The Ocean Worlds Autonomy Testbed for Exploration, Research, and Simulation (OceanWATERS) [1], which has been in development at the NASA Ames Research Center since 2018, is a virtual environment for testing lander autonomy solutions. It is built on the Robot Operating System (ROS), runs on consumer-grade Linux workstations, and was released as open source in 2020. OceanWATERS provides a physical and visual simulation of a prototypical lander in a Europa-like environment (Figure 1). The lander was modeled after requirements and specifications made in JPL’s Europa Lander Study of 2016 [3]. Simulated lander systems include stereo cameras and spotlights mounted on an antenna mast that pans and tilts, a 6 degrees of freedom (DoF) robotic arm with a force-torque sensor and two interchangeable end effectors, and a battery pack power system. The environment consists of multiple terrain models including a highly detailed model sourced from the FROST dataset [11], simulation of surrounding planetary bodies based on an ephemeris model, and lighting from the sun with associated surface illumination, reflectance, and shadows. Operations supported by OceanWATERS include panoramic and directed imaging of the environment and lander workspace, Cartesian and joint-level arm commanding, grinding of the terrain surface (e.g. digging a trench), and scooping of ground material (Figure 2) which can be discarded or collected as science samples in a receptacle that can be emptied (science operations themselves are not simulated). These operations are realized as ROS Actions and are complimented by a wide selection of telemetry that is continually produced by each lander subsystem. The power system model is driven by the open-source Generic Software Architecture for Prognostics (GSAP) [11] that predicts the battery’s remaining useful life and other characteristics. As a testbed for high-level autonomy, OceanWATERS provides an execution framework based on PLEXIL [12], an open-source plan specification language and execution engine developed largely at Ames. NASA's initial development of OceanWATERS, as well the Ocean Worlds Lander Autonomy Testbed (OWLAT) [6], a complimentary physical testbed developed at JPL, was the first step in a plan for realizing candidate onboard autonomy solutions for such planetary landers. In 2020 NASA solicited applications for its Autonomous Robotics Research for Ocean Worlds (ARROW) program, and in 2021 the similar Concepts for Ocean worlds Life Detection Technology (COLDTech) program. Collectively six research teams, based in universities and companies across the United States, were awarded grants to develop and demonstrate autonomy solutions on OceanWATERS and OWLAT. These 1–2-year projects have now finished or are nearing completion, and a wide variety of autonomy challenges in ocean world surface missions were addressed. Prototyped and demonstrated solutions have included autonomous discovery, response and adaptation to system faults and unexpected environmental events, world model synthesis through perception, plan synthesis using learned models, methods to optimize sample target selection and prioritize science data transmission, extension of PLEXIL for stochastic decision-making, and an integration of a model of JPL’s mission-ready COLDArm [7]. Technologies used in these projects include many forms of machine learning, causal reasoning, automated planning, Markov decision processes, formal methods, and other advanced techniques. A more detailed summary of the ARROW and COLDTech projects is given herein. OceanWATERS has had significant enhancements since its open-source release in 2020. Many of its new features were driven or shaped by feedback from the ARROW and COLDTech teams and requirements of their projects. In support of enabling autonomous adaptation to spacecraft faults (a specific capability solicited by both programs), a fault injection and detection framework was developed that supports a wide and growing range of fault types such as locked joints, image loss, and battery failures. The power system model was completed and integrated into the simulator, starting as a single-cell battery model and later upgraded to a multi-cell model with associated faults such as cell disconnection. Arm/terrain interaction was improved by adding a force-torque sensor and associated faults, and an analytic dig force model based on the Balovnev bucket force equations. Environment fidelity was increased by modeling terrain deformation resulting from digging and scooping; visual improvements were made in textures, lighting, and shadows. To facilitate interoperation with OWLAT, a unified command and telemetry interface between the testbeds was developed at the ROS level, along with a PLEXIL interface. The number of lander operations was greatly expanded (e.g. with Cartesian-based arm and antenna movement), and a framework was designed for users to build their own lander actions. A GUI for PLEXIL plan selection was created (Figure 3), and an expansive set of plans were added, such as those that illustrate patterns for fault handling. This paper provides a self-contained high-level description of OceanWATERS, focusing on more detailed coverage of the aforementioned enhancements. It provides a high-level summary of the projects undertaken by participants in the ARROW and COLDTech programs and how these efforts have helped shape OceanWATERS. Finally, potential future work and directions for the testbed are listed, as likely informed by the recent planetary science decadal survey [5].

K Michael Dalal↗

Magnetic properties of the ammonolysis product of α-Fe powder containing a small amount of aluminum

Magnetite was prepared containing a small amount of aluminum and its nitride was generated through low temperature ammonolysis following reduction under hydrogen. The nitrided product was determined by XRD to be a mixture of “α″-Fe{sub 16}N{sub 2}” having a slightly deformed crystal structure from α″-Fe{sub 16}N{sub 2} and the residual α-Fe. Magnetic coercivity of the mixture was decreased from the value of 150 mT obtained for the nitride product made without aluminum, due to the precipitation of nonmagnetic amorphous alumina in the low temperature nitrided bcc (Fe{sub 1−x}Al{sub x}) with x≤0.03. The aluminum-doped nitride product in which the “α″-Fe{sub 16}N{sub 2}” fraction was 30 at% exhibited magnetization at 1.5 T of approximately 200 Am{sup 2}kg{sup −1} at room temperature and its magnetic coercivity was 20 mT. - Graphical abstract: Magnetic iron nitride particles were separated by nonmagnetic amorphous γ-alumina. Magnetic coercivity was decreased by reducing the magnetic interaction between the particles. - Highlights: • Magnetic coercivity decreased in α”-Fe{sub 16}N{sub 2} like compound as a soft magnet. • Small amount of Al addition was effective in its preparation. • Magnetic interaction decreased between the “α”-Fe{sub 16}N{sub 2}” particles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Space Shuttle flutter as affected by wing-body aerodynamic interaction

In the NASA Langley Research Center 26-inch transonic blowdown wind-tunnel, flutter speeds were measured on 1/80-th scale semispan models of the orbiter wing, the complete Space Shuttle, and intermediate component combinations. Using the doublet lattice method combined with slender body theory to calculate unsteady aerodynamic forces, subsonic flutter speeds were computed for comparison. Aerodynamic interaction was found by test and analysis to raise the flutter speed in some configurations while lowering it in others. Although at Mach number less than 0.7, predicted speeds correlated to within 6% of those measured, rapid deterioration of the agreement occurred at higher subsonic Mach numbers, especially on the more complicated configurations. Additional analysis showed that aerodynamic forces arising from body flexibility potentially can have a large effect on flutter speed, but that the current shuttle design is not so affected.

Chipman, R. R.↗

Fusing human and machine skills for remote robotic operations

The question of how computer assists can improve teleoperator trajectory tracking during both free and force-constrained motions is addressed. Computer graphics techniques which enable the human operator to both visualize and predict detailed 3D trajectories in real-time are reported. Man-machine interactive control procedures for better management of manipulator contact forces and positioning are also described. It is found that collectively, these novel advanced teleoperations techniques both enhance system performance and significantly reduce control problems long associated with teleoperations under time delay. Ongoing robotic simulations of the 1984 space shuttle Solar Maximum EVA Repair Mission are briefly described.

Schenker, Paul S.↗

Electromechanics of graphene spirals

Among the most fascinating nanostructure morphologies are spirals, hybrids of somewhat obscure topology and dimensionality with technologically attractive properties. Here, we investigate mechanical and electromechanical properties of graphene spirals upon elongation by using density-functional tight-binding, continuum elasticity theory, and classical force field molecular dynamics. It turns out that electronic properties are governed by interlayer interactions as opposed to strain effects. The structural behavior is governed by van der Waals interaction: in its absence spirals unfold with equidistant layer spacings, ripple formation at spiral perimeter, and steadily increasing axial force; in its presence, on the contrary, spirals unfold via smooth local peeling, complex geometries, and nearly constant axial force. These electromechanical trends ought to provide useful guidelines not only for additional theoretical investigations but also for forthcoming experiments on graphene spirals.

36 MATERIALS SCIENCE↗

Role of Capping Agents in the Synthesis of Salicylate-Capped Zinc Oxide Nanoparticles

Capping agents are often used for controlling the size, aggregation, and properties of nanoparticles. To guide the design of improved nanomaterials for targeted performance, one can use mechanistic insights into the interactions between capping agents and nanoparticles. Here, we employ density functional theory (DFT), reactive force-field molecular dynamics (ReaxFF MD) simulations, and optical spectroscopy to study the interactions between salicylate, as a model capping agent, and zinc oxide (ZnO) nanoparticles. In this work, we find that salicylate strongly interacts with the nanoparticle via the formation of O–Zn bonds in a distorted six-membered coordination ring structure. We describe the mechanisms of capping of ZnO nanoparticles by salicylate via three different binding modes. Simulations indicate that salicylate undergoes dissociative adsorption at the highly active surface Zn sites via a hydrogen-transfer process, thereby forming a tridentate configuration. The water-mediated interaction also facilitates the dissociative adsorption, leading to two salicylate O atoms coordinating with a surface Zn atom, while the other salicylate O atom bonds with another surface Zn atom. For molecular adsorption, binding free energies indicate that salicylate binds more strongly to ZnO, often in a bidentate configuration, than water does. The formation of the salicylate–ZnO complex is substantiated by UV–visible and Fourier transform infrared spectra. We find that the C=O stretching mode of salicylate becomes softened when it interacts with the nanoparticle, suggesting chemisorption of salicylate on ZnO. Although DFT predicts strong interaction between salicylate and ZnO, ReaxFF MD simulation indicates the moderate interaction between these two components in aqueous solution. Water molecules in close contact with the nanoparticle surface undergo dissociation, thus resulting in a surface hydroxyl, a reactive oxygen species that may influence the nanoparticle’s catalytic properties. Overall, the atomic-level information provided here can guide the selection process of salicylate as an appropriate agent for ZnO nanoparticle synthesis when strong interactions of particles with capping agents are required.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A modular and extensible CHARMM-compatible model for all-atom simulation of polypeptoids

Peptoids (N-substituted glycines) are a class of sequence-defined synthetic peptidomimetic polymers with applications including drug delivery, catalysis, and biomimicry. Classical molecular simulations have been used to predict and understand the conformational dynamics of single chains and their self-assembly into morphologies including sheets, tubes, spheres, and fibrils. The CGenFF-NTOID model based on the CHARMM General Force Field has demonstrated success in accurate all-atom molecular modeling of peptoid structure and thermodynamics. Extension of this force field to new peptoid side chains has historically required reparameterization of side chain bonded interactions against ab initio data. This fitting protocol improves the accuracy of the force field but is also burdensome and precludes modular extensibility of the model to arbitrary peptoid sequences. In this work, we develop and demonstrate a Modular Side Chain CGenFF-NTOID (MoSiC-CGenFF-NTOID) as an extension of CGenFF-NTOID employing a modular decomposition of the peptoid backbone and side chain parameterizations, wherein arbitrary side chains within the large family of substituted methyl groups (i.e., –CH 3 , –CH 2 R, –CHRR', and –CRR'R") are directly ported from CGenFF. We validate this approach against ab initio calculations and experimental data to develop a MoSiC-CGenFF-NTOID model for all 20 natural amino acid side chains along with 13 commonly used synthetic side chains and present an extensible paradigm to efficiently determine whether a novel side chain can be directly incorporated into the model or whether refitting of the CGenFF parameters is warranted. We make the model freely available to the community along with a tool to perform automated initial structure generation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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↗

Sublethal doses of neonicotinoid imidacloprid can interact with honey bee chemosensory protein 1 (CSP1) and inhibit its function

As a frequently used neonicotinoid insecticide, imidacloprid can impair the chemoreceptive behavior of honey bees even at sublethal doses, while the physiochemical mechanism has not been further revealed. Here, multiple fluorescence spectra, thermodynamic method, and molecular docking were used to study the interaction and the functional inhibition of imidacloprid to the recombinant CSP1 protein in Asian honey bee, Apis cerana. The results showed that the fluorescence intensity (λ{sub em} = 332 nm) of CSP1 could be significantly quenched by imidacloprid in a dynamic mode. During the quenching process, ΔH > 0, ΔS > 0, indicating that the acting forces of imidacloprid with CSP1 are mainly hydrophobic interactions. Synchronous fluorescence showed that the fluorescence of CSP1 was mainly derived from tryptophan, and the hydrophobicity of tryptophan decreased with the increase of imidacloprid concentration. Molecular docking predicted the optimal pose and the amino acid composition of the binding process. Circular dichroism (CD) spectra showed that imidacloprid reduced the α-helix of CSP1 and caused the extension of the CSP1 peptide chain. In addition, the binding of CSP1 to floral scent β-ionone was inhibited by nearly 50% of the apparent association constant (K{sub A}) in the presence of 0.28–2.53 ng/bee of imidacloprid, and the inhibition rate of nearly 95% at 3.75 ng/bee of imidacloprid at sublethal dose level. This study initially revealed the molecular physiochemical mechanism that sublethal doses of neonicotinoid still interact and inhibit the physiological function of the honey bees' chemoreceptive system. - Highlights: • Sublethal doses of imidacloprid can directly interact with CSP1 in Apis cerana. • Sublethal imidacloprid can inhibit the function of CSP1 binding to semiochemicals. • The fluorescence intensity of CSP1 quenched by imidacloprid in a dynamic mode. • The binding between CSP1 and imidacloprid are driven by hydrophobic interactions. • Imidacloprid caused the extension of the CSP1 peptide chain.

60 APPLIED LIFE SCIENCES↗

The driving force for magnetospheric convection

Viscously driven magnetospheric models, as well as a model involving interconnection between the geomagnetic field and the magnetic field in the solar wind, have been proposed to describe the driving force for magnetospheric convection. Lack of a satisfactory theory for the interconnection in the latter model and, in the case of the viscous interaction models, inadequacies in predicting the quantity of the driving force, make these two classes of models less than successful. Accordingly, a mechanically driven magnetospheric model is proposed: solar wind plasma enters the magnetosphere around the neutral points, covers the inner surface of the magnetopause and subsequently expands, driving convection as it escapes from the open tail.

Johnson, F. S.↗

Analysis of first order reversal curves in the thermal hysteresis of spin-crossover nanoparticles within the mechanoelastic model

The recently obtained spin-crossover nanoparticles are possible candidates for applications in the recording media industry as materials for data storage, or as pressure and temperature sensors. For these applications, the intermolecular interactions and interactions between spin-crossover nanoparticles are extremely important, as they may be essential factors in triggering the transition between the two stable phases: the high-spin and low-spin ones. In order to find correlations between the distributions in size and interactions and the transition temperatures distribution, we apply the FORC (First Order Reversal Curves) method, using simulations based on a mechanoelastic model applied to 2D triangular lattices composed of molecules linked by springs and embedded in a surfactant. We consider two Gaussian distributions: one is the size of the nanoparticles and another is the elastic interactions between edge spin-crossover molecules and the surfactant molecules. In order to disentangle the kinetic and non-kinetic parts of the FORC distributions, we compare the results obtained for different temperature sweeping rates. We also show that the presence of few larger particles in a distribution centered around much smaller particles dramatically increases the hysteresis width.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Overview of Experimental Investigations for Ares I Launch Vehicle Development

Another concern for the vehicle during its design trajectory was the separation of the first stage solid rocket booster from the upper stage component after it had depleted its solid fuel propellant. There has been some concern about the interstage of the first stage from clearing the nozzle of the J2-X engine. A detailed separation aerodynamic wind tunnel investigation was conducted in the AEDC VKF Tunnel A to help to investigate the interaction aerodynamic effects5. A comparison of the separation plane details between the Ares I architecture and the Ares I-X demonstration flight architecture is shown in figure 12. The Ares I design requires a more complex separation sequence and requires better control in order to avoid contact with the nozzle of the upper stage engine. The interstage, which houses the J2-X engine for the Ares I vehicle, must be able to separate cleanly to avoid contact of the J2-X engine. There is only about approximately 18 inches of buffer inside the interstage on each size of the nozzle so this is a challenging controlled separation event. This complex experimental investigation required two separate Ares I models (upper stage and first stage with interstage attached) with independent strain gauge balances installed in each model. It also required the Captive Trajectory System (CTS) that was needed to precisely locate the components in space relative to each other to fill out the planned test matrix. The model setup in the AEDC VKF Tunnel A is shown in figure 13. The CTS remotely positioned the first stage at the required x, y, and z positions and was able to provide interactions within 0.2" of the upper stage. A sample of the axial force on the first stage booster is shown in figure 14. These results, as a function of separation distance between the two stages, are compared to pre-test CFD results. Since this is a very challenging, highly unsteady flow field for CFD to correctly model, the experimental results have been utilized by GN&C discipline to more accurately represent the interaction aerodynamics. In addition to the integrated forces and moments obtained from the test, flow visualization data was obtained from this test in the form of Schlieren photographs, as shown in figure 15, which show the shock structure and interaction effects after the two stages separate during flight. This separation test was crucial in the successful flight test of the Ares I-X vehicle and provided the GN&C discipline with the unpowered proximity aerodynamic effect for a separation of the Ares I vehicle.

Tomek, William G.↗

Coexistence of Merons with Skyrmions in the Centrosymmetric Van Der Waals Ferromagnet Fe 5– x GeTe 2

Fe 5-x GeTe 2 is a centrosymmetric, layered van der Waals (vdW) ferromagnet that displays Curie temperatures T c (270–330 K) that are within the useful range for spintronic applications. However, little is known about the interplay between its topological spin textures (e.g., merons, skyrmions) with technologically relevant transport properties such as the topological Hall effect (THE) or topological thermal transport. Here, via high-resolution Lorentz transmission electron microscopy, it is shown that merons and anti-meron pairs coexist with Néel skyrmions in Fe 5-x GeTe 2 over a wide range of temperatures and probe their effects on thermal and electrical transport. A THE is detected, even at room T, that senses merons at higher T's, as well as their coexistence with skyrmions as T is lowered, indicating an on-demand thermally driven formation of either type of spin texture. Remarkably, an unconventional THE is also observed in absence of Lorentz force, and it is attributed to the interaction between charge carriers and magnetic field-induced chiral spin textures. Here these results expose Fe 5-x GeTe 2 as a promising candidate for the development of applications in skyrmionics/meronics due to the interplay between distinct but coexisting topological magnetic textures and unconventional transport of charge/heat carriers.

two-dimensional magnets↗

Layers Can Be Deceiving: A Hopping Model for Small Molecule Diffusion in TATB Crystal

Sorption of small molecule gases in materials can play a significant role in their long‐term stability and compatibility within multi‐material assemblies. While many material properties of the insensitive high explosive TATB (1,3,5‐triamino‐2,4,6‐trinitrobenzene) are well understood, very little is known regarding its permeability to gases. TATB crystal exhibits a graphitic‐like layered packing structure that evokes a mental schema in which the layers form nanoscopic channels, but it is unclear whether this structure promotes gas transport. Here, we use molecular dynamics (MD) simulations to predict transport of small molecules through TATB single crystal. An approach to fit classical force fields is developed to model TATB interactions with H 2 O, He, Ne, and Ar, which is then combined with steered MD to probe gas transport along selected directions in the crystal. We find that small molecule transport occurs via a hopping mechanism that exhibits distinct jumps between interstitial sites and is substantially faster normal to the layers as compared to through them. This result stems from the finding that intralayer junctions between adjacent TATB molecules are the most stable interstitial sites and that energetic barriers are lower for hopping between adjacent layers. An empirical model for diffusion rate based on the MD data shows that the rate decays exponentially with increasing molecular radius and is negligibly small for all molecules larger than He, including common atmospheric gases. These findings have implications for the interpretation of experiments that measure surface area, material response to extreme conditions, and are expected to help constrain models for material aging.

36 MATERIALS SCIENCE↗

Editorial: The World Is Nonlocal

Nonlocal modeling has come a long way. Researchers in the continuum mechanics and computational mechanics communities increasingly recognize that nonlocality is critical in realistic mathematical models of many aspects of the physical world. Physical interaction over a finite distance is fundamental at the atomic and nanoscale level, in which atoms and molecules interact through multibody potentials. Long-range forces partially determine the mechanics of surfaces and the behavior of dissolved molecules and suspended particles in a fluid. Nonlocality is therefore a vital feature of any continuum model that represents these physical systems at small length scales.

99 GENERAL AND MISCELLANEOUS↗