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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Stepped pressure equilibrium with relaxed flow and applications in reversed-field pinch plasmas

The multi-region relaxed magnetohydrodynamics (MRxMHD) has been successful in the construction of equilibria in three-dimensional (3D) configurations. In MRxMHD, the plasma is sliced into sub-volumes separated by ideal interfaces, each undergoing relaxation, allowing the formation of islands and chaos. The resulting equilibrium has a stepped pressure profile across sub-volumes. The stepped pressure equilibrium code (SPEC) was developed to calculate MRxMHD equilibria numerically. In this work, we have extended the SPEC code to compute MRxMHD equilibria with field-aligned flow and rotation, following the theoretical development to incorporate cross-helicity and angular momentum constraints. The code has been verified for convergence and compared to a Grad–Shafranov solver in 2D. We apply our new tool to study the flow profile change before and after the sawtooth crash of a reversed-field pinch discharge, in which data of the parallel flow is available. We find the promising result that under the constraints of cross-helicity and angular momentum, the parallel flow profile in post-crash SPEC equilibrium is flat in the plasma core and the amplitude of the flow matches experimental observations. Lastly, we provide an example equilibrium with a 3D helical field structure as the favored lower energy state. This will be the first 3D numerical equilibrium in which the flow effects are self-consistently calculated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Isotopic equilibrium constants for very low-density and low-temperature nuclear matter

Yields of equatorially emitted light isotopes, 1 ≤ Z ≤ 14, observed in ternary fission in the reaction 241 Pu(n th, f) are employed to determine apparent chemical equilibrium constants for low-temperature and low-density nuclear matter. The degree of equilibration and role of medium modifications are probed through a comparison of experimentally derived reaction quotients with equilibrium constants calculated using a relativistic mean-field model employing a universal medium modification correction for the attractive σ meson coupling. The results of these comparisons indicate that equilibrium is achieved for the lighter ternary fission isotopes. For the heavier isotopes experimental reaction quotients are well below calculated equilibrium constants. This is attributed to a dynamical limitation reflecting insufficient time for full equilibrium to develop. The role of medium effects leading to yield reductions is discussed as is the apparent enhancement of yields for 8 He and other very neutron rich exotic nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1973

Part 1: The stability of equilibrium shapes of elastic systems

The stability of equilibrium shapes of elastic systems is examined. Stability loss in the case of similar equilibrium shapes, the disappearance of stable equilibrium shapes, and the disappearance of any forms of equilibrium are discussed. The error made by Euler in analyzing stability loss is pointed out, and Mises' truss is used as an example of stability loss in the case of similar equilibrium shapes.

Panovko, Y. G.↗
NASA NTRS1980

Torque equilibrium attitude control for Skylab reentry

The method of torque equilibrium attitude control used to control the reentry of Skylab to an altitude below 150 km without the use of thruster fuel once the attitude was established is discussed. The Skylab attitude and pointing control system, which included rate gyros, sun sensors, star tracker, the Apollo telescope mount digital computer, control moment gyros and cold-gas attitude thrusters, is presented. The 12 torque equilibrium attitudes found at which aerodynamic, gravity gradient and gyroscopic torques would balance are indicated, and the three of those at which the solar power supply would be adequate for attitude control are illustrated. The equilibrium seeking method employed is then examined, and the operation and performance of the torque equilibrium attitude control system during the three weeks prior to Skylab reentry are discussed. It is concluded that the torque equilibrium attitude control method developed for Skylab was successful in performing its assigned mission, and will be valuable for the design of future, low-altitude spacecraft or tethered vehicles.

Glaese, J. R.↗
NASA NTRS1988

Numerical simulation of hypersonic inlet flows with equilibrium or finite rate chemistry

An efficient numerical program incorporated with comprehensive high temperature gas property models has been developed to simulate hypersonic inlet flows. The computer program employs an implicit lower-upper time marching scheme to solve the two-dimensional Navier-Stokes equations with variable thermodynamic and transport properties. Both finite-rate and local-equilibrium approaches are adopted in the chemical reaction model for dissociation and ionization of the inlet air. In the finite rate approach, eleven species equations coupled with fluid dynamic equations are solved simultaneously. In the local-equilibrium approach, instead of solving species equations, an efficient chemical equilibrium package has been developed and incorporated into the flow code to obtain chemical compositions directly. Gas properties for the reaction products species are calculated by methods of statistical mechanics and fit to a polynomial form for C(p). In the present study, since the chemical reaction time is comparable to the flow residence time, the local-equilibrium model underpredicts the temperature in the shock layer. Significant differences of predicted chemical compositions in shock layer between finite rate and local-equilibrium approaches have been observed.

Yu, Sheng-Tao↗
NASA NTRS1990

Siphon flows in isolated magnetic flux tubes. III - The equilibrium path of the flux-tube arch

It is shown how to calculate the equilibrium path of a thin magnetic flux tube in a stratified, nonmagnetic atmosphere when the flux tube contains a steady siphon flow. The equilbrium path of a static thin flux tube in an infinite stratified atmosphere generally takes the form of a symmetric arch of finite width, with the flux tube becoming vertical at either end of the arch. A siphon flow within the flux tube increases the curvature of the arched equilibrium path in order that the net magnetic tension force can balance the inertial force of the flow, which tries to straighten the flux tube. Thus, a siphon flow reduces the width of the arched equilibrium path, with faster flows producing narrower arches. The effect of the siphon flow on the equilibrium path is generally greater for flux tubes of weaker magnetic field strength. Examples of the equilibrium are shown for both isothemal and adiabatic siphon flows in thin flux tubes in an isothermal external atmosphere.

Thomas, John H.↗
NASA NTRS2001

Balance Mass Flux and Velocity Across the Equilibrium Line in Ice Drainage Systems of Greenland

Estimates of balance mass flux and the depth-averaged ice velocity through the cross-section aligned with the equilibrium line are produced for each of six drainage systems in Greenland. (The equilibrium line, which lies at approximately 1200 m elevation on the ice sheet, is the boundary between the area of net snow accumulation at higher elevations and the areas of net melting at lower elevations around the ice sheet.) Ice drainage divides and six major drainage systems are delineated using surface topography from ERS (European Remote Sensing) radar altimeter data. The net accumulation rate in the accumulation zone bounded by the equilibrium line is 399 Gt/yr and net ablation rate in the remaining area is 231 Gt/yr. (1 GigaTon of ice is 1090 kM(exp 3). The mean balance mass flux and depth-averaged ice velocity at the cross-section aligned with the modeled equilibrium line are 0.1011 Gt kM(exp -2)/yr and 0.111 km/yr, respectively, with little variation in these values from system to system. The ratio of the ice mass above the equilibrium line to the rate of mass output implies an effective exchange time of approximately 6000 years for total mass exchange. The range of exchange times, from a low of 3 ka in the SE drainage system to 14 ka in the NE, suggests a rank as to which regions of the ice sheet may respond more rapidly to climate fluctuations.

Zwally, H. Jay↗
NASA NTRS2001

Quasi-Equilibrium States in the Tropics Simulated by a Cloud-Resolving Model: Specific Features and Budget Analysis - Part 1

A series of long-term integrations using the two-dimensional Goddard Cumulus Ensemble (GCE) model were performed by altering imposed environmental components to produce various quasi-equilibrium thermodynamic states. Model results show that the genesis of a warm/wet quasi-equilibrium state is mainly due to either strong vertical wind shear (from nudging) or large surface fluxes (from strong surface winds), while a cold/dry quasi-equilibrium state is attributed to a remarkably weakened mixed-wind shear (from vertical mixing due to deep convection) along with weak surface winds. In general, latent heat flux and net large-scale temperature forcing, the two dominant physical processes, dominate in the beginning stage of the simulated convective systems, then considerably weaken in the final stage, which leads to quasi-equilibrium states. A higher thermodynamic regime is found to produce a larger rainfall amount, as convective clouds are the leading source of rainfall over stratiform clouds even though the former occupy much less area. Moreover, convective clouds are more likely to occur in the presence of strong surface winds (latent heat flux), while stratiform clouds (especially the well-organized type) are favored in conditions with strong wind shear (large-scale forcing). The convective systems, which consist of distinct cloud types due to the variation in horizontal winds, are also found to propagate differently. Accordingly, convective systems with mixed-wind shear generally propagate in the direction of shear, while the system with strong (multidirectional) wind shear propagates in a more complex way. Based on the results from the temperature (Q1) and moisture (Q2) budgets, cloud-scale eddies are found to act as a hydrodynamic 'vehicle' that cascades the heat and moisture vertically. Several other specific features such as atmospheric stability, CAPE, and mass fluxes are also investigated and found to be significantly different between diverse quasi-equilibrium states. Detailed comparisons between the various states are presented.

Shie, C.-L.↗
NASA NTRS2005

A Note on the Relationship between Temperature and Water Vapor in Quasi-Equilibrium and Climate States

An ideal and simple formulation is successfully derived that well represents a quasi-linear relationship found between the domain-averaged water vapor, q (mm), and temperature, T (K), fields obtained from a series of quasi-equilibrium (long-term) simulations for the Tropics using the two-dimensional Goddard Cumulus Ensemble (GCE) model. Earlier model work showed that the forced maintenance of two different wind profiles in the Tropics leads to two different equilibrium states. Investigating this finding required investigation of the slope of the moisture-temperature relations, which turns out to be linear in the Tropics. The extra-tropical climate equilibriums become more complex, but insight on modeling sensitivity can be obtained by linear stepwise regression of the integrated temperature and humidity. A globally curvilinear moisture-temperature distribution, similar to the famous Clausius-Clapeyron curve (i.e., saturated water vapor pressure versus temperature), is then found in this study. Such a genuine finding clarifies that the dynamics are crucial to the climate (shown in the earlier work) but the thermodynamics adjust. The range of validity of this result is further examined herein. The GCE-modeled tropical domain-averaged q and T fields form a linearly-regressed "q-T" slope that genuinely resides within an ideal range of slopes obtained from the aforementioned formulation. A quantity (denoted as dC2/dC1) representing the derivative between the static energy densities due to temperature (C2) and water vapor (C1) for various quasi-equilibrium states can also be obtained. A dC2/dC1 value near unity obtained for the GCE-modeled tropical simulations implies that the static energy densities due to moisture and temperature only differ by a pure constant for various equilibrium states. An overall q-T relation also including extra-tropical regions is, however, found to have a curvilinear relationship. Accordingly, warm/moist regions favor change in water vapor faster than temperature, while cold/dry regions favor an increase in temperature quicker than water vapor.

Shie, C.-L.↗
NASA NTRS2005

Incorporation of a Chemical Equilibrium Equation of State into LOCI-Chem

Renewed interest in development of advanced high-speed transport, reentry vehicles and propulsion systems has led to a resurgence of research into high speed aerodynamics. As this flow regime is typically dominated by hot reacting gaseous flow, efficient models for the characteristic chemical activity are necessary for accurate and cost effective analysis and design of aerodynamic vehicles that transit this regime. The LOCI-Chem code recently developed by Ed Luke at Mississippi State University for NASA/MSFC and used by NASA/MSFC and SSC represents an important step in providing an accurate, efficient computational tool for the simulation of reacting flows through the use of finite-rate kinetics [3]. Finite rate chemistry however, requires the solution of an additional N-1 species mass conservation equations with source terms involving reaction kinetics that are not fully understood. In the equilibrium limit, where the reaction rates approach infinity, these equations become very stiff. Through the use of the assumption of local chemical equilibrium the set of governing equations is reduced back to the usual gas dynamic equations, and thus requires less computation, while still allowing for the inclusion of reacting flow phenomenology. The incorporation of a chemical equilibrium equation of state module into the LOCI-Chem code was the primary objective of the current research. The major goals of the project were: (1) the development of a chemical equilibrium composition solver, and (2) the incorporation of chemical equilibrium solver into LOCI-Chem. Due to time and resource constraints, code optimization was not considered unless it was important to the proper functioning of the code.

Cox, Carey F.↗
NASA NTRS2006

An Initial Non-Equilibrium Porous-Media Model for CFD Simulation of Stirling Regenerators

The objective of this paper is to define empirical parameters for an initial thermal non-equilibrium porous-media model for use in Computational Fluid Dynamics (CFD) codes for simulation of Stirling regenerators. The two codes currently used at Glenn Research Center for Stirling modeling are Fluent and CFD-ACE. The codes porous-media models are equilibrium models, which assume solid matrix and fluid are in thermal equilibrium. This is believed to be a poor assumption for Stirling regenerators; Stirling 1-D regenerator models, used in Stirling design, use non-equilibrium regenerator models and suggest regenerator matrix and gas average temperatures can differ by several degrees at a given axial location and time during the cycle. Experimentally based information was used to define: hydrodynamic dispersion, permeability, inertial coefficient, fluid effective thermal conductivity, and fluid-solid heat transfer coefficient. Solid effective thermal conductivity was also estimated. Determination of model parameters was based on planned use in a CFD model of Infinia's Stirling Technology Demonstration Converter (TDC), which uses a random-fiber regenerator matrix. Emphasis is on use of available data to define empirical parameters needed in a thermal non-equilibrium porous media model for Stirling regenerator simulation. Such a model has not yet been implemented by the authors or their associates.

Tew, Roy C.↗
NASA NTRS2006

Adaptive Changes In Postural Equilibrium And Motion Sickness Following Repeated Exposures To Virtual Environments

Virtual environments offer unique training opportunities, particularly for training astronauts and preadapting them to the novel sensory conditions of microgravity. Two unresolved human factors issues in virtual reality (VR) systems are: 1) potential "cybersickness", and 2) maladaptive sensorimotor performance following exposure to VR systems. Interestingly, these aftereffects are often quite similar to adaptive sensorimotor responses observed in astronauts during and/or following space flight. Changes in the environmental sensory stimulus conditions and the way we interact with the new stimuli may result in motion sickness, and perceptual, spatial orientation and sensorimotor disturbances. Initial interpretation of novel sensory information may be inappropriate and result in perceptual errors. Active exploratory behavior in a new environment, with resulting feedback and the formation of new associations between sensory inputs and response outputs, promotes appropriate perception and motor control in the new environment. Thus, people adapt to consistent, sustained alterations of sensory input such as those produced by microgravity, unilateral labyrinthectomy and experimentally produced stimulus rearrangements. Adaptation is revealed by aftereffects including perceptual disturbances and sensorimotor control disturbances. The purpose of the current study was to compare disturbances in postural control produced by dome and head-mounted virtual environment displays, and to examine the effects of exposure duration, and repeated exposures to VR systems. Forty-one subjects (21 men, 20 women) participated in the study with an age range of 21-49 years old. One training session was completed in order to achieve stable performance on the posture and VR tasks before participating in the experimental sessions. Three experimental sessions were performed each separated by one day. The subjects performed a navigation and pick and place task in either a dome or head-mounted display (HMD) VR system for either 30 or 60 min. The environment was a square room with 15 pedestals on two opposite walls. The objects appeared on one set of pedestals and the subject s objective was to move the objects to the other set of pedestals. After the subject picked up an object, a pathway appeared and they were required to follow the pathway to the other side of the room. The subject was instructed to perform the task as quickly and accurately as possible, avoiding hitting walls and other any obstacles and placing the object on the center of the pedestal. Postural equilibrium was measured (using the Equitest CDP balance system, Neurocom, International) before, immediately after, and at 1 hr, 2 hr, 4 hr and 6 hr following exposure to VR. Postural equilibrium was measured during quiet stance with eyes open, eyes closed and vision and/or ankle proprioceptive inputs selectively altered by servo-controlling the visual surround and/or support surface to the subject s center of mass sway. Posture data was normalized using a log transformation and motion sickness data were normalized using the square root. In general, we found that exposure to VR resulted in decrements in postural stability. The largest decrements were observed in the tests performed immediately following exposure to VR and showed a fairly rapid recovery across the remaining test sessions. In addition, subjects generally showed improvement across days. We found significant main effects for day and time for the composite equilibrium score and for sensory organization tests (SOT) 1, 2 and 6. Significant main effects were observed for day for SOT 3 and 5. Although we found no significant main effects for gender (when center of gravity was used as a covariate), we did observe significant gender X time interaction effects for composite equilibrium and for SOT 1, 3, 4 and 5. Women appeared to show larger decrements in postural stability immediately after exposure to VR than men, but recover more quickly than n. Finally, we found no significant main effects for type of VR device or for exposure duration, however, these factors did interact with other factors during some of the SOTs. Subjects exhibited rapid recovery of motion sickness symptoms across time following exposure to VR and significantly less severe symptoms across days. We did not observe main effects for gender, type of device or duration of exposure. Individuals recovered from the detrimental effects of exposure to virtual reality on postural control and motion sickness within one hour. Sickness severity and initial decrements in postural equilibrium decreases over days, which suggests that subjects become dual-adapted over time. These findings provide some direction for developing training schedules for VR users that facilitate adaptation, and support the idea that preflight training of astronauts may serve as useful countermeasure for the sensorimotor effects of space flight.

Harm, D. L.↗
NASA NTRS2016

Aerospace Applications of Non-Equilibrium Plasma

Nonequilibrium plasma/non-thermal plasma/cold plasmas are being used in a wide range of new applications in aeronautics, active flow control, heat transfer reduction, plasma-assisted ignition and combustion, noise suppression, and power generation. Industrial applications may be found in pollution control, materials surface treatment, and water purification. In order for these plasma processes to become practical, efficient means of ionization are necessary. A primary challenge for these applications is to create a desired non-equilibrium plasma in air by preventing the discharge from transitioning into an arc. Of particular interest is the impact on simulations and experimental data with and without detailed consideration of non-equilibrium effects, and the consequences of neglecting non-equilibrium. This presentation will provide an assessment of the presence and influence of non-equilibrium phenomena for various aerospace needs and applications. Specific examples to be considered will include the forward energy deposition of laser-induced non-equilibrium plasmoids for sonic boom mitigation, weakly ionized flows obtained from pulsed nanosecond discharges for an annular Hall type MHD generator duct for turbojet energy bypass, and fundamental mechanisms affecting the design and operation of novel plasma-assisted reactive systems in dielectric liquids (water purification, in-pipe modification of fuels, etc.).

Nonequilibrium Plasma↗
NASA NTRS2022

Aerothermodynamic Measurements of Hypersonic Non-Equilibrium Flows

High enthalpy arc-jets are unique facilities particularly suited for producing complex flows in the aerospace field, such as the aerothermodynamics of a re-entry vehicle. Arc-jets are often used to evaluate important design factors that include heat shield materials and vehicle design. Characterization of these facilities is important, as studies often aim to match specific in-flight environments during experiments. Due to the complex environment produced by an arc-jet, with effects such as thermodynamic and chemical non-equilibrium occurring in the flow, characterization experiments are significantly more difficult than in conventional blow-down wind tunnels. The current work aims to characterize an arc-jet facility through spatially-resolved measurements of flow unsteadiness, temperature, and velocity. To achieve this goal, a non-intrusive imaging technique called “planar laser-induced fluorescence” was performed in the NASA Langley Hypersonic Materials Environmental Test System arc-jet facility. The experimental data was analysed to produce the quantitative measurements in multiple regions of the flow around a blunt body specimen. A three-temperature low fidelity numerical solver was created to simulate the flow in order to investigate thermal non-equilibrium effects occurring outside the imaging region in the arc-jet nozzle. Unsteadiness in the test section of the arc-jet was minimized by analyzing a subset of data assessing the gas injection configuration. Radial velocity, rotational temperature and translational temperature measurements are provided that can be used to validate future computational studies. The temperature measurements revealed rotational non-equilibrium occurring behind the bow-shock near the specimen surface. Computational results show the facility is capable of producing thermal non-equilibrium flow in the arc-jet nozzle. This work provides the first experimental and computational evidence of thermal trans-rotational non-equilibrium occurring in multiple regions of this arc-jet facility. Significant improvements to the methodology are also identified as recommendations for future arc-jet characterization studies.

Laser induced fluorescence↗
DOE OSTI2025

Equilibrium Core Model for Micro Pebble Bed Reactors Using OpenMC

Estimating the equilibrium state for pebble bed reactors (PBRs) presents complex challenges as it requires simultaneous consideration of changes in the pebbles’ movement as well as their fuel compositions. Whereas traditional approaches use multigroup diffusion codes for neutronics calculations of PBRs’ equilibrium state, the double-heterogeneity of PBRs complicates neutron cross-section generation. Continuous-energy Monte Carlo (MC) methods are better suited for detailed PBR analysis because of their natural handling of double-heterogeneity, but they demand substantially more computational resources. Here, this study introduces a novel method for efficiently estimating the equilibrium state in small and micro PBRs with reduced computational cost. The method is anticipated to accelerate the processes of core design and performing parametric studies for utilizing advanced fuel and structural materials. The HTR-10 reactor design was used for validating the method’s predictions and evaluating its computational efficiency. When compared to reference calculation values from the literature, criticality (k-effective) was predicted to be approximately within the margin of error of the MC transport calculation, average core power density (in megawatts per cubic meter) was predicted within 2.5% relative error, and maximum thermal flux (10 13 n/cm 2 .s −1 ) was predicted within 1.8% relative error. The calculated inventory of fission products and fuel composition in the equilibrium core were within 15% and 16.6%, respectively, when compared to reported values from the literature. The difference is attributed to variance in the considered values of the core temperature, which was found to significantly affect the depletion analyses.

Equilibrium core↗
DOE OSTI2022

Modeling of the effects of non-equilibrium excitation and electrode geometry on H 2 /air ignition in a nanosecond plasma discharge

In this work, we present the results of two-dimensional modeling of the effects of non-equilibrium excitation and electrode geometry on H 2 /air ignition in a nanosecond plasma discharge. A multiscale adaptive reduced chemistry solver for plasma assisted combustion (MARCS-PAC) based on PASSKEy discharge modeling package and compressible multi-component reactive flow solver ASURF+ is developed and validated. This model is applied to simulate the impact of non-equilibrium plasma excitation and electrode geometry and heat loss on the dynamics of the discharge from streamer to spark and ignition kernel development in a H 2 /air mixture with a pair of cylindrical electrodes. The results show that the plasmagenerated species (N 2 (A), N 2 (B), N 2 (a'), N 2 (C), O( 1 D), O and H) in the spark and afterglow significantly accelerate the ignition kernel development. The increase of discharge voltage at the same total discharge energy promotes the non-equilibrium active species production. It is found that the production of electronically excited species at higher reduced electric field strength is more efficient in enhancing ignition in comparison to the vibrational excitation and heating. Moreover, the 2D simulation clearly reveals that the electric field and active species distribution are highly non-uniform. The streamers are initiated at the sharp outer edges of the negative and positive electrodes by a strong electric field while the electric field is much weaker at the centerline of the electrodes. Furthermore, the simulations reveal that the ignition enhancement is sensitive to the variation of electrode shape, diameter, and gap size due to the changes of electric field distribution and location of streamer formation. A cylindrical electrode produces a larger discharge volume and ignition kernel than the parabolic and spherical electrodes, when the discharge is localized near the axis of the gap. It is found that there is a non-monotonic dependence of ignition kernel size on the electrode diameter and inter-electrode distance. The increase of electrode diameter and gap size above the optimal conditions leads to the reduction of ignition kernel volume, due to the decrease of active species concentration and gas temperature. At a larger electrode surface area and electrode diameter as well as smaller electrode gap size, the heat loss to electrode plays a greater role in reducing the ignition kernel size and slowing ignition kernel development. This work provides insights and guidance to understand the kinetic enhancement of non-equilibrium plasma and the effects of electrode geometries on ignition for the optimization ignitors in advanced engines.

42 ENGINEERING↗
DOE OSTI2023

Comparison of Equilibrium and Nonequilibrium Approaches for Relative Binding Free Energy Predictions

Alchemical relative binding free energy calculations have recently found important applications in drug optimization. A series of congeneric compounds are generated from a preidentified lead compound, and their relative binding affinities to a protein are assessed in order to optimize candidate drugs. While methods based on equilibrium thermodynamics have been extensively studied, an approach based on nonequilibrium methods has recently been reported together with claims of its superiority. However, these claims pay insufficient attention to the basis and reliability of both methods. Here we report a comparative study of the two approaches across a large data set, comprising more than 500 ligand transformations spanning in excess of 300 ligands binding to a set of 14 diverse protein targets. Ensemble methods are essential to quantify the uncertainty in these calculations, not only for the reasons already established in the equilibrium approach but also to ensure that the nonequilibrium calculations reside within their domain of validity. If and only if ensemble methods are applied, we find that the nonequilibrium method can achieve accuracy and precision comparable to those of the equilibrium approach. Compared to the equilibrium method, the nonequilibrium approach can reduce computational costs but introduces higher computational complexity and longer wall clock times. There are, however, cases where the standard length of a nonequilibrium transition is not sufficient, necessitating a complete rerun of the entire set of transitions. This significantly increases the computational cost and proves to be highly inconvenient during large-scale applications. Our findings provide a key set of recommendations that should be adopted for the reliable implementation of nonequilibrium approaches to relative binding free energy calculations in ligand-protein systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Effects of equilibrium pressure on plasma response to RMPs in a spherical tokamak

This study presents a comprehensive analysis of the equilibrium pressure on the plasma response to resonant magnetic perturbations (RMPs) in the spherical tokamak (ST) MAST-U, employing both single-fluid and MHD-kinetic hybrid models (implemented via the MARS-F/K codes). As a key finding, the study identifies two different pressure-driven eigenmodes, exhibiting Sturmian property, that affect the Troyon no-wall limits for the onset of the n = 1 and n = 2 ( n is the toroidal mode number) ideal external kink instabilities as well as the corresponding plasma response to the applied RMP. With increasing equilibrium pressure, the plasma response to RMPs is significantly enhanced in the ST plasma, particularly in the high-pressure regime where kinetic effects strongly stabilize the external kink instability. The Troyon no-wall limit divides the plasma response into two regions: well below the limit, the response amplitudes and trends (versus pressure) are similar between the fluid and kinetic models; as the equilibrium pressure approaches the Troyon limit, the kinetic model predicts significant amplification of the RMP field, up to 30 times for cases considered. A relatively weak dependence of the optimal coil phasing on the equilibrium pressure is computed in this ST plasma, similar to the trend obtained for the conventional aspect ratio devices. These findings underscore the importance of incorporating kinetic effects in accurate prediction of the plasma response to RMPs in high-pressure ST tokamak plasmas and provide a theoretical basis for optimizing RMP-based control of the edge-localized modes in future ST devices.

RMP↗