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DOE OSTI2022

Multi-extreme conditions at the Second Target Station

Three concepts for the application of multi-extreme conditions under in situ neutron scattering are described here. The first concept is a neutron diamond anvil cell made from a non-magnetic alloy. It is shrunk in size to fit existing magnets and future magnet designs and is designed for best pressure stability upon cooling. This will allow for maximum pressures above 10 GPa to be applied simultaneously with (steady-state) high magnetic field and (ultra-)low temperature. Additionally, an implementation of miniature coils for neutron diamond cells is presented for pulsed-field applications. The second concept presents a set-up for laser-heating a neutron diamond cell using a defocused CO 2 laser. Cell, anvil, and gasket stability will be achieved through stroboscopic measurements and maximum temperatures of 1500 K are anticipated at pressures to the megabar. The third concept presents a hybrid levitator to enable measurements of solids and liquids at temperatures in excess of 4000 K. This will be accomplished by a combination of bulk induction and surface laser heating and hyperbaric conditions to reduce evaporation rates. The potential for deployment of these multi-extreme environments within this first instrument suite of the Second Target Station is described with a special focus on VERDI, PIONEER, CENTAUR, and CHESS. Furthermore, considerations for deployment on future instruments, such as the one proposed as TITAN, are discussed. Overall, the development of these multi-extremes at the Second Target Station, but also beyond, will be highly advantageous for future experimentation and will give access to parameter space previously not possible for neutron scattering.

47 OTHER INSTRUMENTATION↗

DOE OSTI2014

Confined partial filament eruption and its reformation within a stable magnetic flux rope

We present observations of a confined partial eruption of a filament on 2012 August 4, which restores its initial shape within ≈2 hr after eruption. From the Global Oscillation Network Group Hα observations, we find that the filament plasma turns into dynamic motion at around 11:20 UT from the middle part of the filament toward the northwest direction with an average speed of ≈105 km s{sup –1}. A little brightening underneath the filament possibly shows the signature of low-altitude reconnection below the filament eruptive part. In Solar Dynamics Observatory/Atmospheric Imaging Assembly 171 Å images, we observe an activation of right-handed helically twisted magnetic flux rope that contains the filament material and confines it during its dynamical motion. The motion of cool filament plasma stops after traveling a distance of ≈215 Mm toward the northwest from the point of eruption. The plasma moves partly toward the right foot point of the flux rope, while most of the plasma returns after 12:20 UT toward the left foot point with an average speed of ≈60 km s{sup –1} to reform the filament within the same stable magnetic structure. On the basis of the filament internal fine structure and its position relative to the photospheric magnetic fields, we find filament chirality to be sinistral, while the activated enveloping flux rope shows a clear right-handed twist. Thus, this dynamic event is an apparent example of one-to-one correspondence between the filament chirality (sinistral) and the enveloping flux rope helicity (positive). From the coronal magnetic field decay index, n, calculation near the flux rope axis, it is evident that the whole filament axis lies within the domain of stability (i.e., n < 1), which provides the filament stability despite strong disturbances at its eastern foot point.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2015

HALL EFFECT CONTROLLED GAS DYNAMICS IN PROTOPLANETARY DISKS. II. FULL 3D SIMULATIONS TOWARD THE OUTER DISK

We perform three-dimensional stratified shearing-box magnetohydrodynamic (MHD) simulations on the gas dynamics of protoplanetary disks with a net vertical magnetic flux of B {sub z0}. All three nonideal MHD effects, Ohmic resistivity, the Hall effect, and ambipolar diffusion, are included in a self-consistent manner based on equilibrium chemistry. We focus on regions toward outer disk radii, from 5 to 60 AU, where Ohmic resistivity tends to become negligible, ambipolar diffusion dominates over an extended region across the disk height, and the Hall effect largely controls the dynamics near the disk midplane. We find that at around R = 5 AU the system launches a laminar or weakly turbulent magnetocentrifugal wind when the net vertical field B {sub z0} is not too weak. Moreover, the wind is able to achieve and maintain a configuration with reflection symmetry at the disk midplane. The case with anti-aligned field polarity (Ω⋅B{sub z0}<0) is more susceptible to the magnetorotational instability (MRI) when B {sub z0} decreases, leading to an outflow oscillating in radial directions and very inefficient angular momentum transport. At the outer disk around and beyond R = 30 AU, the system shows vigorous MRI turbulence in the surface layer due to far-UV ionization, which efficiently drives disk accretion. The Hall effect affects the stability of the midplane region to the MRI, leading to strong/weak Maxwell stress for aligned/anti-aligned field polarities. Nevertheless, the midplane region is only very weakly turbulent in both cases. Overall, the basic picture is analogous to the conventional layered accretion scenario applied to the outer disk. In addition, we find that the vertical magnetic flux is strongly concentrated into thin, azimuthally extended shells in most of our simulations beyond 15 AU, leading to enhanced radial density variations know as zonal flows. Theoretical implications and observational consequences are briefly discussed.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1991

A survey of the role of thermodynamic stability in viscous flow

The stability of near-equilibrium states has been studied as a branch of the general field of nonequilibrium thermodynamics. By treating steady viscous flow as an open thermodynamic system, nonequilibrium principles such as the condition of minimum entropy-production rate for steady, near-equilibrium processes can be used to generate flow distributions from variational analyses. Examples considered in this paper are steady heat conduction, channel flow, and unconstrained three-dimensional flow. The entropy-production-rate condition has also been used for hydrodynamic stability criteria, and calculations of the stability of a laminar wall jet support this interpretation.

Horne, W. C.↗

DOE OSTI2023

A subdivision-stabilized B-spline mixed material point method

Subjected to external loadings, polymeric materials, e.g., biological tissues, hydrogels, and elastomers, may undergo extreme, nearly incompressible, (self-)contact deformations. For numerical modeling employing mesh-based techniques such as the finite element method (FEM), these deformations pose significant challenges due to large distortions in the deformed geometry, accuracy issues stemming from volumetric locking effects, and increased computational cost from complex contact searches. As an alternative to mesh-based methods, the material point method (MPM), a continuum-based particle technique, is gaining attention for its ability to handle extreme distortions and capture no-slip contact without added cost. For nearly incompressible material behaviors, while mixed formulations can address locking effects by treating displacements and pressure as independent fields, they can suffer from numerical instabilities close to the incompressibility limit due to the violation of the inf-sup condition, leading to inaccurate nodal pressure solutions. Here we propose an efficient and stable mixed B-spline material point method with highest achievable regularity for quasi-compressible polymeric materials. Using the two-scale relation of B-splines, we introduce a subdivision-stabilization for the two-field mixed MPM and obtain numerically stable, oscillation-free nodal solutions with equal-order interpolations with optimal regularity. Building on the Eulerian-Lagrangian nature of MPM, a previously-converged solution framework is adopted to mitigate issues related to cell-crossing and numerical fracture artifact present in standard MPM. We assess the stability and accuracy of the developed mixed MPM at large deformations for soft materials through the benchmark Cook’s membrane problem. Additionally, we test the robustness of the proposed MPM by modeling several examples, including the compression and indentation of a circular block into a quasi-compressible substrate and the twisting deformation of a rectangular block. The findings demonstrate the MPM’s capabilities for modeling practical soft material applications.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Vorticity, shocks, and magnetic fields in subsonic, ICM-like turbulence

We analyze data from high resolution simulations of the generation of compressible, MHD turbulence with properties chosen to resemble conditions in galaxy clusters. In particular, the flow is driven to have turbulence Mach number M{sub t}∼1/2 in an isothermal medium with an initially very weak, uniform seed magnetic field (β=P{sub g}/P{sub B}=10{sup 6}). Since cluster turbulence is likely to result from a mix of sheared (solenoidal) and compressive forcing processes, we examine the distinct turbulence properties for both cases. In one set of simulations velocity forcing is entirely solenoidal (∇⋅δu=0), while in the other it is entirely compressive (∇×δu=0). Both cases develop a mixture of solenoidal and compressive turbulent motions, since each generates the other. The development of compressive turbulent motions leads to shocks, even when the turbulence is solenoidally forced and subsonic. Shocks, in turn, produce and amplify vorticity, which is especially important in compressively forced turbulence. To clarify those processes we include a pair of appendices that look in detail at vorticity evolution in association with shocks. From our simulation analyses we find that magnetic fields amplified to near saturation levels in predominantly solenoidal turbulence can actually enhance vorticity on small scales by concentrating and stabilizing shear. The properties, evolution rates, and relative contributions of the kinetic and magnetic turbulent elements depend strongly on the character of the forcing. Specifically, shocks are stronger, but vorticity evolution and magnetic field amplification are slower and weaker when the turbulence is compressively forced. We identify a simple relation to estimate characteristic shock strengths in terms of the turbulence Mach number and the character of the forcing. Our results will be helpful in understanding flow motions in galaxy clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

The Mu2e crystal calorimeter

The Mu2e experiment at Fermilab will search for the charged-lepton flavour violating conversion of negative muons into electrons in the coulomb field of an Al nucleus, planning to reach a single event sensitivity of about $3\cdot10^{−17}$, four orders of magnitude beyond the current best limit.The conversion electron has a clear monoenergetic signature at 104.967 MeV, slightly below the muon rest mass, and will be identified by a complementary measurement carried out by a high-resolution tracker and an electromagnetic calorimeter (EMC). The calorimeter is composed of 1348 pure CsI crystals, each read by two custom UV-extended SiPMs, that are arranged in two annular disks. The EMC should achieve better than 10% energy resolution and 500 ps timing resolution for 100 MeV electrons and maintain extremely high levels of reliability and stability and in a harsh operating environment with high vacuum, 1 T B-field and radiation exposures up to 100 krad and $10^{12} \rm{n}_\rm{1MeVeq}/\rm{cm}^{2}$.The calorimeter technological choice, along with the design of the custom front-end electronics, cooling and mechanical systems were validated through an electron beam test on a large-scale 51-crystals prototype (Module-0) and extensive test campaigns that characterised and verified the performance of crystals, photodetectors, analogue and digital electronics. This included hardware stress tests and irradiation campaigns with neutrons, protons, and photons.The production and QC phases of all calorimeter components is completed apart for the digital electronics that has been revised for improving its resilience to SEU and SEL. A series of vertical slice tests with the final electronics is being carried out on the Module-0 at LNF along with the implementation and validation of the calibration procedures. The first disk has been assembled in 2022 while the second disk is under assembly at the moment of writing. Status of construction will be summarised, along with plans for commissioning and first calibration of the fully assembled disks.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1992

Magnetotail instability

The stability of the geomagnetic tail is investigated on the basis of three dimensional resistive magnetohydrodynamic simulations, using different dynamic constraints and different initial equilibria. Different forms of the energy equation for isotropic pressure are found to have no significant effect on the dynamic growth of a resistive tearing instability, which is responsible for near Earth reconnection, plasmoid formation and ejection, and the generation of fast plasma flows. The constraints of a modified double adiabatic approach, however, can quench the tearing instability through the development of large, mirror type, anisotropies in the boundary regions of the plasma sheet, unless isotropization occurs on fast, nearly Alfvenic, time scales. The presence of a net cross tail magnetic field component B(sub yN) can reduce the growth of the instability without complete stabilization. An increase of B(sub z) from midnight toward the tail flanks, however, by more than a factor of about 3, apparently completely stabilizes the tearing mode. Stabilization and destabilization thus may depend on properties and constraints (and their release) in regions other than the neutral sheet where reconnection is initiated.

Birn, Joachim↗

DOE OSTI2019

Controlling the stability of Pickering emulsions by pH-responsive nanoparticles

Electrostatic dissipative particle dynamics simulations were conducted to model the interactions between emulsion droplets stabilized by pH-sensitive polyelectrolyte-grafted nanoparticles. Using a steered molecular dynamics approach, a mechanistic study of forced coalescence was performed to probe the resistance between two particle-covered droplets. The degree of ionization of the grafted polyelectrolytes was adjusted to capture the pH responsiveness. The maximal resistance forces were measured to quantitatively discriminate the efficacy of particles in stabilizing emulsions at different degrees of ionization. Through analyzing droplet dynamics, resistance force variation, and electric field, we discovered that the resistance is attributed to direct electrostatic repulsion, the image charge effect near the water–oil interface, and steric hindrance among extended polymers. When the particle density on the droplet surface is relatively low, the increasing resistance forces at higher degrees of ionization can effectively prevent droplet coalescence. Oppositely, the ionization compromises emulsion stability when the particle surface coverage is high. Substantial desorption of particles from the interface was triggered as the degree of ionization increases. Finally, this in turn reduces resistance force and facilitates coalescence. Moreover, the nanoparticles prevent coalescence at high surface coverages by forming dense layers at individual interfaces, while the particle bridges straddling two interfaces were found at low surface coverages, which can also keep the droplets apart.

42 ENGINEERING↗

DOE OSTI2020

Affinity propagation clustering of full-field, high-spatial-dimensional measurements for robust output-only modal identification: A proof-of-concept study

Determination of the model order is a challenging problem in system identification, especially in output-only or operational modal identification where some modes are weakly excited. While existing methods such as the stabilization diagram method (spectral information) are effective, they do not scale to high-dimensional data, which is usually needed for high-fidelity characterization of structural dynamics and has been made available in the emerging full-field measurement techniques using optical methods such as photogrammetry and laser vibrometers. In this proof-of-concept study we present a new non-parametric, data-driven approach for robust output-only identification of high-spatial-dimensional modal parameters of basic structures by efficiently processing and interactively exploiting the full-field measurement (i.e., very dense spatial measurement points). Specifically, we first over-estimate the system model once, producing a pool of candidate modes associated with their modal frequencies and full-field, high-spatial-dimensional mode shapes. This is accomplished by a data-driven method termed affinity propagation clustering (APC), where the active clusters, which are the active modes in our formulations, emerge from the "message-passing" procedure and does not require a pre-determination of the cluster number (mode or model order). Next, rather than using the spectral information to distinguish the physical and spurious modes in the stabilization diagram method, we exploit and visualize the spatial, full-field mode shape associated with each candidate mode to do so. We conduct extensive experiments on basic structural models with comparisons to a few existing methods. The results indicate that the new method is computationally efficient for identifying high-spatial-dimensional modal parameters, and robust to identify weak modes by exploiting the full-field measurement. We also discuss its applicability and limitations for structures with complex geometry (shapes).

42 ENGINEERING↗

NASA NTRS1999

Potential Flow Interactions With Directional Solidification

The effect of convective melt motion on the growth of morphological instabilities in crystal growth has been the focus of many studies in the past decade. While most of the efforts have been directed towards investigating the linear stability aspects, relatively little attention has been devoted to experimental and numerical studies. In a pure morphological case, when there is no flow, morphological changes in the solid-liquid interface are governed by heat conduction and solute distribution. Under the influence of a convective motion, both heat and solute are redistributed, thereby affecting the intrinsic morphological phenomenon. The overall effect of the convective motion could be either stabilizing or destabilizing. Recent investigations have predicted stabilization by a flow parallel to the interface. In the case of non-parallel flows, e.g., stagnation point flow, Brattkus and Davis have found a new flow-induced morphological instability that occurs at long wavelengths and also consists of waves propagating against the flow. Other studies have addressed the nonlinear aspects (Konstantinos and Brown, Wollkind and Segel)). In contrast to the earlier studies, our present investigation focuses on the effects of the potential flow fields typically encountered in Hele-Shaw cells. Such a Hele-Shaw cell can simulate a gravity-free environment in the sense that buoyancy-driven convection is largely suppressed, and hence negligible. Our interest lies both in analyzing the linear stability of the solidification process in the presence of potential flow fields, as well as in performing high-accuracy nonlinear simulations. Linear stability analysis can be performed for the flow configuration mentioned above. It is observed that a parallel potential flow is stabilizing and gives rise to waves traveling downstream. We have built a highly accurate numerical scheme which is validated at small amplitudes by comparing with the analytically predicted results for the pure morphological case. We have been able to observe nonlinear effects at larger times. Preliminary results for the case when flow is imposed also provide good validation at small amplitudes.

Buddhavarapu, Sudhir S.↗

DOE OSTI2015

Nano-electromechanical rotation of graphene and giant enhancement in dielectric anisotropy in a liquid crystal

A nematic liquid crystal (LC) is doped with dilute concentrations of pristine monolayer graphene (GP) flakes, and the LC + GP hybrids are found to exhibit a dramatic increase in the dielectric anisotropy. Electric field-dependent conductance studies reveal that the graphene flakes follow the nematic director that mechanically rotates on increasing an applied electric field. Further studies show that the π–π electron stacking, between the graphene's honeycomb structure and the LC's benzene rings, stabilizes pseudo-nematic domains that collectively amplify the dielectric anisotropy by improving the orientational order parameter in the nematic phase. These anisotropic domains interact with the external electric field, resulting in a nonzero dielectric anisotropy in the isotropic phase as well. The enhancement in dielectric anisotropy, due to the LC–graphene coupling, is found to have subsequent positive impacts on the LC's orientational threshold field and elasticity that allows the nematic director to respond quicker on switching the electric field off.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Note: Digital laser frequency auto-locking for inter-satellite laser ranging

We present a prototype of a laser frequency auto-locking and re-locking control system designed for laser frequency stabilization in inter-satellite laser ranging system. The controller has been implemented on field programmable gate arrays and programmed with LabVIEW software. The controller allows initial frequency calibrating and lock-in of a free-running laser to a Fabry-Pérot cavity. Since it allows automatic recovery from unlocked conditions, benefit derives to automated in-orbit operations. Program design and experimental results are demonstrated.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2015

Analysis of Cavern and Well Stability at the West Hackberry SPR Site Using a Full-Dome Model

This report presents computational analyses that simulate the structural response of caverns at the Strategic Petroleum Reserve (SPR) West Hackberry site. The cavern field comprises 22 caverns. Five caverns (6, 7, 8, 9, 11) were acquired from industry and have unusual shapes and a history dating back to 1946. The other 17 caverns (101-117) were leached according to SPR standards in the mid-1980s and have tall cylindrical shapes. The history of the caverns and their shapes are simulated in a three-dimensional geomechanics model of the site that predicts deformations, strains, and stresses. Future leaching scenarios corresponding to oil drawdowns using fresh water are also simulated by increasing the volume of the caverns. Cavern pressures are varied in the model to capture operational practices in the field. The results of the finite element model are interpreted to provide information on the current and future status of subsidence, well integrity, and cavern stability. The most significant results in this report are relevant to Cavern 6. The cavern is shaped like a bowl with a large ceiling span and is in close proximity to Cavern 9. The analyses predict tensile stresses at the edge of the ceiling during repressurization of Cavern 6 following workover conditions. During a workover the cavern is at low pressure to service a well. The wellhead pressures are atmospheric. When the workover is complete, the cavern is repressurized. The resulting elastic stresses are sufficient to cause tension around the edge of the large ceiling span. With time, these stresses relax to a compressive state because of salt creep. However, the potential for salt fracture and propagation exists, particularly towards Cavern 9. With only 200 feet of salt between the caverns, the operational consequences must be examined if the two caverns become connected. A critical time may be during a workover of Cavern 9 in part because of the operational vulnerabilities, but also because dilatant damage is predicted under the ledge that forms the lower lobe in the cavern. The remaining caverns have no significant issues regarding cavern stability and may be safely enlarged during subsequent oil drawdowns. Predicted well strains and subsidence are significant and consequently future remedial actions may be necessary. These predicted well strains certainly suggest appropriate monitoring through a well-logging program. Subsidence is currently being monitored.

02 PETROLEUM↗

DOE OSTI2022

Exploring implosion designs for increased compression on the National Ignition Facility using high density carbon ablators

It has long been recognized that high compression, and hence good confinement, is essential to achieving high yields in inertial confinement fusion implosions. In pursuit of multi-megajoule yields on the National Ignition Facility (NIF), a new campaign has begun aimed at testing the hypothesis that controlling hydrodynamic stability is key to achieving effective higher compression with the high density carbon ablators currently fielded on NIF. This campaign is built around a new implosion design, called SQ-n, that is derived from the uniquely stable Bigfoot design tested on NIF in 2016–2019. While very stable and with performance that was quite close to one-dimensional expectations, Bigfoot was a relatively high adiabat, and consequently lower compression design. The goal of SQ-n is then to evolve Bigfoot toward a higher compression design but without compromising its unique stability characteristics. Specifically, SQ-n adopts a ramped foot pulse shape to minimize early time Richtmyer–Meshkov instability growth and uses an ablator dopant distribution extending all of the way to the fuel–ablator interface that simulations suggest further reduces perturbation growth. In conclusion, this paper describes the design philosophy pursued with SQ-n, the results of instability modeling of the candidate design, and the experimental campaign planned to test these ideas in the near future.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Challenges in Continuous In-Field Critical Current Testing of High-Temperature Superconducting Tapes: Thermal and Mechanical Perspectives

High-temperature superconductors (HTS) are essential for ultra-high-field applications requiring exceptional current-carrying capacity under extreme conditions. However, systematic characterization of critical current in long-length conductors remains challenging due to complex thermal, electromag netic, and mechanical interactions during continuous testing. This study reports the development of a continuous in-field magnetization testing system for position-dependent critical current measurement in HTS tapes at 20 K under 7.5 T fields applied normal to the tape plane, enabling identification of performance-limiting regions that could compromise magnet stability. Here, the system addresses two fundamental challenges inherent to cryogenic reel to-reel testing. First, thermal management requires continuous cooling of a moving conductor to 20 K, achieved through liquid nitrogen precooling combined with a 100 W@20 K Gifford McMahon cryocooler. Second, screening currents in high fields generate Lorentz forces that induce twisting, bowing, and potential delamination. To mitigate these risks, we propose mechanical reinforcement and active current density suppression strategies. Numerical simulations using the stream function formulation reveal four primary failure modes: frictional heating at guide interfaces, unstable equilibria causing deformation, transverse current-induced stresses at guide transitions, and unsupported forces in vertical spans. Our mitigation strategies include PTFE coated guides to minimize friction, spring-loaded stabilization mechanisms to maintain tape alignment, controlled pre-heating using the liquid nitrogen thermal jacket to suppress critical current at stress points, and optimized guide positioning to minimize force accumulation. The experimental system is nearing completion, with testing planned to commence within two months. Preliminary validation at 65 K under 0.5 T demonstrates strong correlation between simulation-predicted mechanical instabilities and observed critical current variations during conductor tran sitions through the measurement region. These findings establish a robust foundation for quality assurance protocols essential to next-generation superconducting magnet applications.

Chen, Siwei [Princeton Plasma Physics Laboratory (↗

DOE OSTI2020

Efficient solvers for hybridized three-field mixed finite element coupled poromechanics

We consider a mixed hybrid finite element formulation for coupled poromechanics. A stabilization strategy based on a macro-element approach is advanced to eliminate the spurious pressure modes appearing in undrained/incompressible conditions. The efficient solution of the stabilized mixed hybrid block system is addressed by developing a class of block triangular preconditioners based on a Schur-complement approximation strategy. Robustness, computational efficiency and scalability of the proposed approach are theoretically discussed and tested using challenging benchmark problems on massively parallel architectures.

42 ENGINEERING↗

DOE OSTI2015

Probing the folded state and mechanical unfolding pathways of T4 lysozyme using all-atom and coarse-grained molecular simulation

The Bacteriophage T4 Lysozyme (T4L) is a prototype modular protein comprised of an N-terminal and a C-domain domain, which was extensively studied to understand the folding/unfolding mechanism of modular proteins. To offer detailed structural and dynamic insights to the folded-state stability and the mechanical unfolding behaviors of T4L, we have performed extensive equilibrium and steered molecular dynamics simulations of both the wild-type (WT) and a circular permutation (CP) variant of T4L using all-atom and coarse-grained force fields. Our all-atom and coarse-grained simulations of the folded state have consistently found greater stability of the C-domain than the N-domain in isolation, which is in agreement with past thermostatic studies of T4L. While the all-atom simulation cannot fully explain the mechanical unfolding behaviors of the WT and the CP variant observed in an optical tweezers study, the coarse-grained simulations based on the Go model or a modified elastic network model (mENM) are in qualitative agreement with the experimental finding of greater unfolding cooperativity in the WT than the CP variant. Interestingly, the two coarse-grained models predict different structural mechanisms for the observed change in cooperativity between the WT and the CP variant—while the Go model predicts minor modification of the unfolding pathways by circular permutation (i.e., preserving the general order that the N-domain unfolds before the C-domain), the mENM predicts a dramatic change in unfolding pathways (e.g., different order of N/C-domain unfolding in the WT and the CP variant). Based on our simulations, we have analyzed the limitations of and the key differences between these models and offered testable predictions for future experiments to resolve the structural mechanism for cooperative folding/unfolding of T4L.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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