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At least 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Magnetization dynamics of imprinted non-collinear spin textures

We study the magnetization dynamics of non-collinear spin textures realized via imprint of the magnetic vortex state in soft permalloy into magnetically hard out-of-plane magnetized Co/Pd nanopatterned heterostructures. Tuning the interlayer exchange coupling between soft- and hard-magnetic subsystems provides means to tailor the magnetic state in the Co/Pd stack from being vortex- to donut-like with different core sizes. While the imprinted vortex spin texture leads to the dynamics similar to the one observed for vortices in permalloy disks, the donut-like state causes the appearance of two gyrofrequencies characteristic of the early and later stages of the magnetization dynamics. The dynamics are described using the Thiele equation supported by the full scale micromagnetic simulations by taking into account an enlarged core size of the donut states compared to magnetic vortices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Validation Study in SAS4A Code in Simulated Mild TOP Condition

Model improvements and validation efforts for SAS4A code, which is the most advanced computer code for simulating the the primary phase of the Core Disruptive Accident (CDA) of MOX-fueled Sodium-cooled Fast Reactors, have been performed utilizing the experimental data from the CABRI programs by JAEA (Japan Atomic Energy Agency), IRSN (Institut de Radioprotection et de Surete Nucleaire), CEA (Commissariat a l'Energie Atomique et aux Energies Alternatives) and KIT (Karlsruhe Institute of Technology). In order to confirm validity of improved models of SAS4A, a systematic and comprehensive validation plan was defined. It was based on the PIRT (Phenomena Identification and Ranking Table) result for CDA of MOX-fueled fast reactors. The fuel failure position and time are the most important parameters, which dominate the analytical results in a reactor calculation. The failure position will affect the reactivity feedback due to the fuel distribution after failure and consequently would have an effect on the energy release in the initiating phase. This paper describes the preliminary result of validation study for SAS4A code in simulated Transient Over-Power (TOP) condition. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2013

THE COLLAPSE OF TURBULENT CORES AND RECONNECTION DIFFUSION

In order for a molecular cloud clump to form stars, some transport of magnetic flux is required from the denser internal regions to the outer regions; otherwise, this can prevent the gravitational collapse. Fast magnetic reconnection, which takes place in the presence of turbulence, can induce a process of reconnection diffusion that has been elaborated on in earlier theoretical works. We have named this process turbulent reconnection diffusion, or simply RD. This paper continues our numerical study of this process and its implications. In particular, we extend our studies of RD in cylindrical clouds and consider more realistic clouds with spherical gravitational potentials (from embedded stars); we also account for the effects of the gas self-gravity. We demonstrate that, within our setup reconnection, diffusion is efficient. We have also identified the conditions under which RD becomes strong enough to make an initially subcritical cloud clump supercritical and induce its collapse. Our results indicate that the formation of a supercritical core is regulated by a complex interplay between gravity, self-gravity, the magnetic field strength, and nearly transonic and trans-Alfvénic turbulence; therefore, it is very sensitive to the initial conditions of the system. In particular, self-gravity helps RD and, as a result, the magnetic field decoupling from the collapsing gas becomes more efficient compared with the case of an external gravitational field. Our simulations confirm that RD can transport magnetic flux from the core of collapsing clumps to the envelope, but only a few of them become nearly critical or supercritical sub-Alfvénic cores, which is consistent with the observations. Furthermore, we have found that the supercritical cores built up in our simulations develop a predominantly helical magnetic field geometry that is also consistent with recent observations. Finally, we have also evaluated the effective values of the turbulent RD coefficient in our simulations and found that they are much larger than the numerical diffusion coefficient, especially for initially trans-Alfvénic clouds, thus ensuring that the detected magnetic flux removal is due to the action of turbulent RD rather than numerical diffusivity.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS2018

Optimization of Elastodynamic Finite Integration Technique on Intel Xeon Phi Knights Landing Processors

This work describes the development and optimization of an implementation of an isotropic elastodynamic finite integration technique (EFIT) code for parallelized computation on Intel Knights Landing (KNL) hardware. EFIT is a numerical approach resulting in standard staggered-grid finite difference equations for the elastodynamic equations of motion to simulate bulk waves is solids. The computationally efficient simulation of elastodynamic wave propagation and interactions in aerospace materials is of high-interest in the fields of nondestructive evaluation (NDE) and structural health monitoring (SHM). Ultrasonic inspection uses an ultrasonic signal, generated at the surface of the material/structure via use of a piezoelectric transducer, to propagate sound waves into the material where it interacts with any existing defects, as well as with structural boundaries and any material inhomogeneity. Reflections from defects and boundaries are then measured by a transducer. Realistic ultrasound simulation tools can significantly aid the development and optimization of inspection techniques and can assist in the interpretation of experimental data. The optimization of an elastodynamics simulation code for the KNL Many Integrated Core processor was performed. The optimization focused on data locality and vectorization. Results show that tiling of the data to exploit the cache behavior and allow for significant utilization of the KNL hardware. The MPI implementation allows for a scalable implementation enabling large problems to be simulated. The model results were validated against theoretical dispersion curves to within 2% of the group velocity, and within 0.5% of the phase velocity of the A0 mode. Aggressive use of tiling, threading, and vectorization techniques allowed for dramatically improved time to solution.

William C. Schneck↗
DOE OSTI2014

The Heuristic Static Load-Balancing Algorithm Applied to the Community Earth System Model

We propose to use the heuristic static loadbalancing (HSLB) algorithm for solving load-balancing problems in the Community Earth System Model (CESM), a climate model, using fitted benchmark data as an alternative to the current manual approach. The problem of allocating the optimal number of CPU cores to CESM components is formulated as a mixed-integer nonlinear optimization problem which is solved by using an optimization branch-and-bound solver implemented in the MINLP package MINOTAUR. The key feature of the branch-and- bound method is that it guarantees to provide an optimal solution or show that none exists. Our algorithm was tested for the 1 degrees and 1/8 degrees resolution simulations on 32,768 nodes (131,072 cores) of IBM Blue Gene/P where we consistently achieved well load-balanced results. This work is a part of a broader effort to eliminate the need for manual tuning of the code for each platform and simulation type, improve the performance and scalability of CESM, and develop automated tools to achieve these goals.

Alekseev, Yury↗
DOE OSTI2018

r-Process nucleosynthesis from three-dimensional jet-driven core-collapse supernovae with magnetic misalignments

We investigate r-process nucleosynthesis in three-dimensional general relativistic magnetohydrodynamic simulations of jet-driven supernovae resulting from rapidly rotating, strongly magnetized core-collapse. We explore the effect of misaligning the pre-collapse magnetic field with respect to the rotation axis by performing four simulations: one aligned model and models with 15°, 30°, and 45° misalignments. The simulations we present employ a microphysical finite-temperature equation of state and a leakage scheme that captures the overall energetics and lepton number exchange due to post-bounce neutrino emission and absorption. We track the thermodynamic properties of the ejected material with Lagrangian tracer particles and analyse its composition with the nuclear reaction network SKYNET. By using different neutrino luminosities in post-processing the tracer data with SKYNET, we constrain the impact of uncertainties in neutrino luminosities. We find that, for the aligned model considered here, the use of an approximate leakage scheme results in neutrino luminosity uncertainties corresponding to a factor of 100–1000 uncertainty in the abundance of third peak r-process elements. Our results show that for misalignments of 30° or less, r-process elements are robustly produced as long as neutrino luminosities are reasonably low (≲ 5 × 10 52 erg s -1 ). For a more extreme misalignment of 45°, we find the production of r-process elements beyond the second peak significantly reduced. We conclude that robust r-process nucleosynthesis in magnetorotational supernovae requires a progenitor stellar core with a large poloidal magnetic field component that is at least moderately (within ~30°) aligned with the rotation axis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Flux in a 1D-Reactor Cell by Response Matrix

Legacy computational reactor physics software tools and protocols currently used in support of the Advanced Test Reactor (ATR) core fuel management and safety assurance, and to some extent, experiment management, are inconsistent with the state of modern nuclear engineering practice. Thus, they are difficult, if not impossible, to verify and validate (V and V) according to modern standards. Furthermore, the legacy staff knowledge required for effective application of their application and protocols from the 1960's and 1970's is rapidly being lost due to staff turnover and retirements. In late 2009, the Idaho National Laboratory (INL) initiated a focused effort, the ATR Core Modeling Update Project, to address this situation through the introduction of modern high-fidelity transport theory based computational software and models to replace the legacy methods, with appropriate (V and V) protocols according to applicable national standards. The new computational tools include: - The 2-dimensional HELIOS deterministic transport code for integrated ATR core fuel and experiment management and Core Safety Analysis Package (CSAP) physics data generation. The MCNP5 3-dimensional stochastic simulation (Monte Carlo) code for verification and validation applications and for specialized ATR core analysis along with its longstanding traditional role in experiment support - The 2-dimensional deterministic NEWT transport code and the 3-dimensional KENO6 stochastic simulation code, with their SCALE-based support infrastructure for use in V and V applications and as supporting modules for sensitivity-uncertainty analysis via the TSUNAMI system. The ATTILA 3-dimensional discrete-ordinates transport code for specialized experiment support and possibly additional applications. Regardless of application, every neutron transport code, new or legacy, requires verification. The aim of this presentation is to provide a neutron transport benchmark for a simple 1D-reactor cell in plane geometry. The benchmark finds use as a standard of comparison for the codes listed above intended for the ATR upgrade. The method developed here is in contrast to the finite Fourier transform solution found in Ref. 1, which is limited to isotropic scattering and particularly difficult to numerically implement unless the total cross section is constant over the cell.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

Comparing the Efficiency of In Situ Visualization Paradigms at Scale

This work compares the two major paradigms for doing in situ visualization: in-line, where the simulation and visualization share the same resources, and in-transit, where simulation and visualization are given dedicated resources. Our runs vary many parameters, including simulation cycle time, visualization frequency, and dedicated resources, to study how tradeoffs change over configuration. In particular, we consider simulations as large as 1,024 nodes (16,384 cores) and dedicated visualization resources with as many as 512 nodes (8,192 cores). We draw conclusions about when each paradigm is superior, such as in-line being superior when the simulation cycle time is very fast. Surprisingly, we also find that in-transit can minimize the total resources consumed for some configurations, since it can cause the visualization routines to require fewer overall resources when they run at lower concurrency. For example, one of our scenarios finds that allocating 25% more resources for visualization allows the simulation to run 61% faster than its in-line comparator. Finally, we explore various models for quantifying the cost for each paradigm, and consider transition points when one paradigm is superior to the other. Our contributions inform design decisions for simulation scientists when performing in situ visualization.

Kress, James M.↗
DOE OSTI2023

Slater transition methods for core-level electron binding energies

Methods for computing core-level ionization energies using self-consistent field (SCF) calculations are evaluated and benchmarked. These include a “full core hole” (or “ΔSCF”) approach that fully accounts for orbital relaxation upon ionization, but also methods based on Slater’s transition concept in which the binding energy is estimated from an orbital energy level that is obtained from a fractional-occupancy SCF calculation. A generalization that uses two different fractional-occupancy SCF calculations is also considered. The best of the Slater-type methods afford mean errors of 0.3–0.4 eV with respect to experiment for a dataset of K-shell ionization energies, a level of accuracy that is competitive with more expensive many-body techniques. An empirical shifting procedure with one adjustable parameter reduces the average error below 0.2 eV. Here, this shifted Slater transition method is a simple and practical way to compute core-level binding energies using only initial-state Kohn–Sham eigenvalues. It requires no more computational effort than ΔSCF and may be especially useful for simulating transient x-ray experiments where core-level spectroscopy is used to probe an excited electronic state, for which the ΔSCF approach requires a tedious state-by-state calculation of the spectrum. As an example, we use Slater-type methods to model x-ray emission spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

SAM Enhancements and Model Developments for Molten-Salt-Fueled Reactors

To support the development and utilization of the SAM code for molten-salt-fueled reactor (MSR) safety analysis and licensing, an effort was devoted to enhancing code capabilities and developing reference models for the MSR primary loop. A reference standard problem of a prototypical reactor design is foundational to NRC to verify the adequacy of computer codes and evaluation models for a specific reactor type. A thermo-fluid model of the Molten Salt Reactor Experiment (MSRE) has been developed. The MSRE primary loop model consists of a 2-D core region and external core components in 1-D or 0-D. Both the steady-state and a transient scenario are simulated. The porous medium model is utilized for both the molten salt fluid channels and the moderator matrix in the MSRE core. The use of the porous medium model for the MSRE core is verified with the higher-fidelity simulation results using 1-D representations of the fluid channels and 3-D modeling of core structures. To further enhance SAM multi-scale simulation capabilities for MSRs, a mass transport model is developed and implemented in SAM multi-dimension flow module for modeling of species transport such as delayed neutron precursors in MSRs.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2013

JOINT ANALYSIS OF CLUSTER OBSERVATIONS. II. CHANDRA/XMM-NEWTON X-RAY AND WEAK LENSING SCALING RELATIONS FOR A SAMPLE OF 50 RICH CLUSTERS OF GALAXIES

We present a study of multiwavelength X-ray and weak lensing scaling relations for a sample of 50 clusters of galaxies. Our analysis combines Chandra and XMM-Newton data using an energy-dependent cross-calibration. After considering a number of scaling relations, we find that gas mass is the most robust estimator of weak lensing mass, yielding 15% {+-} 6% intrinsic scatter at r{sub 500}{sup WL} (the pseudo-pressure Y{sub X} yields a consistent scatter of 22% {+-} 5%). The scatter does not change when measured within a fixed physical radius of 1 Mpc. Clusters with small brightest cluster galaxy (BCG) to X-ray peak offsets constitute a very regular population whose members have the same gas mass fractions and whose even smaller (<10%) deviations from regularity can be ascribed to line of sight geometrical effects alone. Cool-core clusters, while a somewhat different population, also show the same (<10%) scatter in the gas mass-lensing mass relation. There is a good correlation and a hint of bimodality in the plane defined by BCG offset and central entropy (or central cooling time). The pseudo-pressure Y{sub X} does not discriminate between the more relaxed and less relaxed populations, making it perhaps the more even-handed mass proxy for surveys. Overall, hydrostatic masses underestimate weak lensing masses by 10% on the average at r{sub 500}{sup WL}; but cool-core clusters are consistent with no bias, while non-cool-core clusters have a large and constant 15%-20% bias between r{sub 2500}{sup WL} and r{sub 500}{sup WL}, in agreement with N-body simulations incorporating unthermalized gas. For non-cool-core clusters, the bias correlates well with BCG ellipticity. We also examine centroid shift variance and power ratios to quantify substructure; these quantities do not correlate with residuals in the scaling relations. Individual clusters have for the most part forgotten the source of their departures from self-similarity.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Enabling Parallel Performance and Portability of Solid Mechanics Simulations Across CPU and GPU Architectures

Efficiently simulating solid mechanics is vital across various engineering applications. As constitutive models grow more complex and simulations scale up in size, harnessing the capabilities of modern computer architectures has become essential for achieving timely results. This paper presents advancements in running parallel simulations of solid mechanics on multi-core CPUs and GPUs using a single-code implementation. This portability is made possible by the C++ matrix and array (MATAR) library, which interfaces with the C++ Kokkos library, enabling the selection of fine-grained parallelism backends (e.g., CUDA, HIP, OpenMP, pthreads, etc.) at compile time. MATAR simplifies the transition from Fortran to C++ and Kokkos, making it easier to modernize legacy solid mechanics codes. We applied this approach to modernize a suite of constitutive models and to demonstrate substantial performance improvements across different computer architectures. This paper includes comparative performance studies using multi-core CPUs along with AMD and NVIDIA GPUs. Results are presented using a hypoelastic–plastic model, a crystal plasticity model, and the viscoplastic self-consistent generalized material model (VPSC-GMM). The results underscore the potential of using the MATAR library and modern computer architectures to accelerate solid mechanics simulations.

Morgan, Nathaniel (ORCID:0000000276118449)↗
DOE OSTI2015

FAILURE OF A NEUTRINO-DRIVEN EXPLOSION AFTER CORE-COLLAPSE MAY LEAD TO A THERMONUCLEAR SUPERNOVA

We demonstrate that ∼10 s after the core-collapse of a massive star, a thermonuclear explosion of the outer shells is possible for some (tuned) initial density and composition profiles, assuming that the neutrinos failed to explode the star. The explosion may lead to a successful supernova, as first suggested by Burbidge et al. We perform a series of one-dimensional (1D) calculations of collapsing massive stars with simplified initial density profiles (similar to the results of stellar evolution calculations) and various compositions (not similar to 1D stellar evolution calculations). We assume that the neutrinos escaped with a negligible effect on the outer layers, which inevitably collapse. As the shells collapse, they compress and heat up adiabatically, enhancing the rate of thermonuclear burning. In some cases, where significant shells of mixed helium and oxygen are present with pre-collapsed burning times of ≲100 s (≈10 times the free-fall time), a thermonuclear detonation wave is ignited, which unbinds the outer layers of the star, leading to a supernova. The energy released is small, ≲10{sup 50} erg, and negligible amounts of synthesized material (including {sup 56}Ni) are ejected, implying that these 1D simulations are unlikely to represent typical core-collapse supernovae. However, they do serve as a proof of concept that the core-collapse-induced thermonuclear explosions are possible, and more realistic two-dimensional and three-dimensional simulations are within current computational capabilities.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

CAUSE AND EFFECT OF FEEDBACK: MULTIPHASE GAS IN CLUSTER CORES HEATED BY AGN JETS

Multiwavelength data indicate that the X-ray-emitting plasma in the cores of galaxy clusters is not cooling catastrophically. To a large extent, cooling is offset by heating due to active galactic nuclei (AGNs) via jets. The cool-core clusters, with cooler/denser plasmas, show multiphase gas and signs of some cooling in their cores. These observations suggest that the cool core is locally thermally unstable while maintaining global thermal equilibrium. Using high-resolution, three-dimensional simulations we study the formation of multiphase gas in cluster cores heated by collimated bipolar AGN jets. Our key conclusion is that spatially extended multiphase filaments form only when the instantaneous ratio of the thermal instability and free-fall timescales (t{sub TI}/t{sub ff}) falls below a critical threshold of Almost-Equal-To 10. When this happens, dense cold gas decouples from the hot intracluster medium (ICM) phase and generates inhomogeneous and spatially extended H{alpha} filaments. These cold gas clumps and filaments 'rain' down onto the central regions of the core, forming a cold rotating torus and in part feeding the supermassive black hole. Consequently, the self-regulated feedback enhances AGN heating and the core returns to a higher entropy level with t{sub TI}/t{sub ff} > 10. Eventually, the core reaches quasi-stable global thermal equilibrium, and cold filaments condense out of the hot ICM whenever t{sub TI}/t{sub ff} {approx}< 10. This occurs despite the fact that the energy from AGN jets is supplied to the core in a highly anisotropic fashion. The effective spatial redistribution of heat is enabled in part by the turbulent motions in the wake of freely falling cold filaments. Increased AGN activity can locally reverse the cold gas flow, launching cold filamentary gas away from the cluster center. Our criterion for the condensation of spatially extended cold gas is in agreement with observations and previous idealized simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Physical Origins of Gas Motions in Galaxy Cluster Cores: Interpreting Hitomi Observations of the Perseus Cluster

The Hitomi X-ray satellite has provided the first direct measurements of the plasma velocity dispersion in a galaxy cluster. It finds a relatively “quiescent” gas with a line-of-sight velocity dispersion σ{sub v,los}≃160 km s{sup −1}, at 30–60 kpc from the cluster center. This is surprising given the presence of jets and X-ray cavities that indicates on-going activity and feedback from the active galactic nucleus (AGN) at the cluster center. Using a set of mock Hitomi observations generated from a suite of state-of-the-art cosmological cluster simulations, and an isolated but higher resolution simulation of gas physics in the cluster core, including the effects of cooling and AGN feedback, we examine the likelihood of Hitomi detecting a cluster with the observed velocities. As long as the Perseus has not experienced a major merger in the last few gigayears, and AGN feedback is operating in a “‘gentle” mode, we reproduce the level of gas motions observed by Hitomi. The frequent mechanical AGN feedback generates net line-of-sight velocity dispersions ∼100--200 km s{sup −1}, bracketing the values measured in the Perseus core. The large-scale velocity shear observed across the core, on the other hand, is generated mainly by cosmic accretion such as mergers. We discuss the implications of these results for AGN feedback physics and cluster cosmology and progress that needs to be made in both simulations and observations, including a Hitomi re-flight and calorimeter-based instruments with higher spatial resolution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2012

Predictive Dynamic Simulation for Large-Scale Power Systems through High-Performance Computing

Power system dynamic simulation solves a set of differential-algebraic equations to determine the time-series trajectory when the system is subject to disturbances such as a short-circuit fault, generator tripping, or line switching. Due to computational inefficiency, dynamic simulation, though widely used for off-line studies, has not been used in real-time operation. That limits the ability to operate a much-evolved power system with significant dynamic and stochastic behaviors introduced by the increasing penetration of renewable generation and the deployment of smart grid technologies. The need for performing dynamic simulation in real-time or faster than real-time for power grid operation becomes apparent. And such predictive dynamic simulation can enable many new power grid operation functions such as real-time path rating. To improve the computational efficiency of dynamic simulation requires parallel computing implementation of the solution methods, as computers no longer have a single core. This paper examines the equations of power system dynamic simulation and implements a parallel version of dynamic simulation. The testing results clearly show the performance has been significantly improved, and dynamic simulation of a large-scale power system with a size equivalent to the Western U.S. power grid achieves, for the first time, a performance of three times faster than real time. The potential of predictive dynamic simulation is also discussed.

differential algebraic equations↗
DOE OSTI2016

NECP-Cypress: Development and Benchmarking of a 3D PWR Core-Analysis Code

As one of the key components of nuclear reactor design and safety analysis software for Pressurized Water Reactor (PWR), the advance of the core-analysis code indicates the nuclear power development of the corresponding country. Hence, Nuclear Engineering Computational Physics Lab. (NECP) developed a PWR core-analysis code NECP-Cypress. Currently, it contains several modules including a generalized cross section module, a diffusion module using the Variational Nodal Method (VNM), a depletion-calculation using the traditional macroscopic module, a thermal-hydraulics module solving the single channel heat transfer equation and 1D heat conduction equation. With the VNM employed, NECP-Cypress can eliminate the control rod cusping effect and provide a better pin power reconstruction. In this paper, we firstly introduce the modules of the code NECP-Cypress. Secondly, two large-scale PWR core benchmarks were employed to demonstrate the ability of the code by comparing with SIMULATE-3, including the BEAVRS problem and a pseudo CAP1400 reactor core problem. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Cooperative multivalent receptor binding promotes exposure of the SARS-CoV-2 fusion machinery core

The molecular events that permit the spike glycoprotein of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) to bind and enter cells are important to understand for both fundamental and therapeutic reasons. Spike proteins consist of S1 and S2 domains, which recognize angiotensin-converting enzyme 2 (ACE2) receptors and contain the viral fusion machinery, respectively. Ostensibly, the binding of spike trimers to ACE2 receptors promotes dissociation of the S1 domains and exposure of the fusion machinery, although the molecular details of this process have yet to be observed. We report the development of bottom-up coarse-grained (CG) models consistent with cryo-electron tomography data, and the use of CG molecular dynamics simulations to investigate viral binding and S2 core exposure. We show that spike trimers cooperatively bind to multiple ACE2 dimers at virion-cell interfaces in a manner distinct from binding between soluble proteins, which processively induces S1 dissociation. We also simulate possible variant behavior using perturbed CG models, and find that ACE2-induced S1 dissociation is primarily sensitive to conformational state populations and the extent of S1/S2 cleavage, rather than ACE2 binding affinity. These simulations reveal an important concerted interaction between spike trimers and ACE2 dimers that primes the virus for membrane fusion and entry.

59 BASIC BIOLOGICAL SCIENCES↗