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Experimental transport dynamics tests were made on a space power fuel cell of current design. Various operating transients were introduced and transport-related response data were recorded with fluidic humidity sensing instruments. Also, sampled data techniques were developed for measuring the cathode-side electrolyte concentration during transient operation.
Understanding heat transfer in the earth mantle region is of great scientific interest but highly challenging due to dissimilar conditions from our daily lives. Thermal conductivity of highly pressured and thermally activated materials can be completely different from that at ambient condition. In this study we calculate the equation of state and thermal conductivity of cubic crystalline MgO, a major component of the mantle, in such an environment. It is shown that the material properties are not accurately captured unless rigorous treatment of anharmonicity of phonon vibrational motion is explicitly applied. To predict renormalized phonon dispersion relations, interatomic force constants of high-order expansion are required, especially at elevated temperature. The anharmonicity plays an increasingly substantial role for regulating volume expansion as temperature rises, because the Gibbs free energy of MgO considerably deviates from what was predicted by the quasiharmonic approximation. We find that the lattice thermal conductivity of MgO and the heat transfer of the earth's mantle are reliably estimated only when both the temperature-dependent renormalization of phonon frequencies and four-phonon scattering effects are taken into consideration. We map the characteristics at Geotherm into contour diagrams in which equilibrium volumes and the thermal conductivities are described as functions of temperature and pressure. Furthermore, the thermal conductivity values of MgO in this study are smaller than those in previous theoretical studies due to the additional incorporation of four-phonon scatterings in the calculations. Specifically, deviation between the values in previous studies and in this study becomes larger as thermodynamic variables reach those near the core-mantle boundary. For instance, thermal conductivities of 52.15 and 23.67 Wm -1 K -1 are estimated at ambient and extreme conditions (T = 4000K and P = 135 GPa), respectively.
We present a comprehensive study of transport coefficients including DC electrical conductivity and related optical properties, electrical contribution to the thermal conductivity, and the shear viscosity via ab initio molecular dynamics and density functional theory calculations on the “priority 1” cases from the “Second Charged-Particle Transport Coefficient Workshop” [Stanek et al., Phys. Plasmas (to be published 2024)]. The purpose of this work is to carefully document the entire workflow used to generate our reported transport coefficients, up to and including our definitions of finite size and statistical convergence, extrapolation techniques, and choice of thermodynamic ensembles. In pursuit of accurate optical properties, we also present a novel, simple, and highly accurate algorithm for evaluating the Kramers–Kronig relations. These heuristics are often not discussed in the literature, and it is hoped that this work will facilitate the reproducibility of our data.
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The Mars Global Surveyor (MGS) spacecraft was successfully inserted into an elliptical orbit around Mars on 9/12/97, 01:53:49 UTC. This orbit was near polar (inclination=93.26 deg) with an orbital period of 44.993 hours and apoapsis and periapsis altitudes of 54,025.9 km and 262.9 km respectively. After 201 orbits and 196 days after Mars orbit insertion, the first phase of aerobraking (AB), called AB 1, has ended; after the AB 1 termination maneuver, the orbital period was 11.64 hours with apoapsis and periapsis altitudes of 17,870.3 and 170.7 Ian respectively. Thereafter, MGS was in a science phasing orbit (SPO) and acquired data from the science instruments from 3/28/98 to 9/22/98 (orbits 202 through 572). The second phase of aerobraking (AB2) began on 9/23/98 with the first descent into the atmosphere on P574 and ended with the aerobraking termination maneuver (ABX) on 2/4/99 on A 1284. Just prior to ABX, the apoapsis and periapsis altitudes were 456.5 km and 116.7 km respectively with an orbit period of 1.973 hours, a local mean solar time (LMST) at the descending node of 2 hours, 3.6 minutes and an inclination of 92.9 degrees. AB was responsible for circularization of the MGS orbit. However, two additional orbital conditions had to be satisfied simultaneously. These were a) complete AB2 when the LMST at the descending node was close to 2:00 am and b) the inclination was at 93.0 degrees. This paper describes the navigation of MGS throughout AB2; a companion paper describes the strategy and plan for aerobraking. Navigation challenges involved: a) the estimation of an atmospheric density model for every drag pass or periapsis-passage by analyzing doppler tracking data, b) the generation of a short-term, that is over one to several orbits, accurate atmospheric density predictions, c) maintaining the spacecraft's orbit within upper and lower bounds of atmospheric density or dynamic pressure during each periapsis-passage, and d) the prediction of accurate periapsis-passage times (Tp) over one to fifteen orbits. The density estimation and analysis procedure, evaluation of almost 700 atmospheric densities throughout AB2, the variation and accuracy of density predictions, the Tp prediction accuracy and how effectively we terminated AB2 are the basis of this paper and shall be presented in detail. A summary overview of AB2 is given.
In this work, we construct distinct first-principles-based machine-learning models of CO 2 , reproducing the potential energy surface of the PBE-D3, BLYP-D3, SCAN and SCAN-rvv10 approximations of density functional theory. Here we employ the Deep Potential methodology to develop the models and consequently achieve a significant computational efficiency over ab initio molecular dynamics (AIMD) that allows for larger system sizes and time scales to be explored. Although our models are trained only with liquid phase configurations, they are able to simulate a stable interfacial system and predict vapor-liquid equilibrium properties, in good agreement with results from the literature. Because of the computational efficiency of the models, we are also able to obtain transport properties, such as viscosity and diffusion coefficients. We find that the SCAN-based model presents a temperature shift in the position of the critical point, while the SCAN-rvv10-based model shows improvement but still exhibits a temperature shift that remains approximately constant for all properties investigated in this work. We find that the BLYP-D3-based model generally performs better for liquid phase and vapor-liquid equilibrium properties, but the PBE-D3-based model is better suited for predicting transport properties.
The synthesis of the high-temperature superconductor LaH 10 requires pressures in excess of 100 GPa, wherein it adopts a face-centered cubic structure. Upon decompression, this structure undergoes a distortion, which still supports superconductivity, but with a lower critical temperature. Previous calculations have shown that quantum and anharmonic effects are necessary to stabilize the cubic structure, but have not resolved the low pressure distortion. Using large scale path-integral molecular dynamics enabled by a machine learned potential, we show that a rhombohedral distortion appears at sufficiently low pressures. Here, we also highlight the importance of quantum zero-point motion in stabilizing the cubic structure.
We study quantum many-body systems with a global U(1) conservation law, focusing on a theory of N interacting fermions with charge conservation, or N interacting spins with one conserved component of total spin. We define an effective operator size at finite chemical potential through suitably regularized out-of-time-ordered correlation functions. The growth rate of this density-dependent operator size vanishes algebraically with charge density; hence we obtain new bounds on Lyapunov exponents and butterfly velocities in charged systems at a given density, which are parametrically stronger than any Lieb-Robinson bound. We argue that the density dependence of our bound on the Lyapunov exponent is saturated in the charged Sachdev-Ye-Kitaev model. We also study random automaton quantum circuits and Brownian Sachdev-Ye-Kitaev models, each of which exhibit a different density dependence for the Lyapunov exponent, and explain the discrepancy. We propose that our results are a cartoon for understanding Planckian-limited energy-conserving dynamics at finite temperature.
Polarization in ferroelectrics can be switched in the direction of an applied electric field by dipole reorientation, enabling numerous applications and fundamental phenomena. In this study, we demonstrate that, in the van der Waals (vdW) layered ferrielectric Cu In P 2 S 6 , a unique mechanism exists where polarization aligns against the direction of the applied electric field, seemingly in violation of the fundamental properties of a dipolar solid. The mechanism is the result of the electric field driving the Cu atoms unidirectionally across the vdW gaps, which is distinctively different from dipole reorientation. The crossing of Cu atoms is the fundamental process of ionic conductivity, yet it is compatible with the existence of polarization. These phenomena are confirmed by nanoscale imaging and spectroscopy of ferroelectric capacitors, coupled with dynamic density-functional-theory simulations. The symbiotic relationship of ferroelectric and ionic phenomena enables alternative approaches to control polarization and necessitates a change in perspective on nucleation, domain-wall dynamics, and other ferroelectric and electromechanical characteristics in material systems where ionic and ferroelectric phenomena manifest.
The construction and utility of an idealized computational space for finite-difference computation of physical systems are considered. All computations are performed in tau space, which at any instant represents the dynamic grid of a subject physical system appropriately stretched into a uniform, orthogonal grid. A strain field model of physical system is described, including the sample computation of strain density fields. Dynamic grid generation using invariant-mapping is addressed, and the tau computational space is considered, including a grid dynamism constraint, a grid orthogonality constraint, and a grid smoothness constraint. The detailed tau computational space method is presented and illustrated with two sample problems.
We report on the solar and interplanetary (IP) causes of the third largest geomagnetic storm (26 August 2018) in solar cycle 24. The underlying coronal mass ejection (CME) originating from a quiescent filament region becomes a 440 km/s magnetic cloud (MC) at 1 au after ∼5 days. The prolonged CME acceleration (for ∼24 hr) coincides with the time profiles of the post-eruption arcade intensity and reconnected flux. Chen et al. (2019, https://doi.org/10.3847/1538-4357/ab3f36) obtain a lower speed since they assumed that the CME does not accelerate after ∼12 hr. The presence of multiple coronal holes near the filament channel and the high-speed wind from them seem to have the combined effect of producing complex rotation in the corona and IP medium resulting in a high-inclination MC. The Dst time profile in the main phase steepens significantly (rapid increase in storm intensity) coincident with the density increase (prominence material) in the second half of the MC. Simulations using the Comprehensive Inner Magnetosphere-Ionosphere model show that a higher ring current energy results from larger dynamic pressure (density) in MCs. Furthermore, the Dst index is highly correlated with the main-phase time integral of the ring current injection that includes density, consistent with the simulations. A complex temporal structure develops in the storm main phase if the underlying MC has a complex density structure during intervals of southward IP magnetic field. We conclude that the high intensity of the storm results from the prolonged CME acceleration, complex rotation of the CME flux rope, and the high density in the 1-au MC.
Designing new quantum materials with long-lived electron spin states urgently requires a general theoretical formalism and computational technique to reliably predict intrinsic spin relaxation times. We present a new, accurate and universal first-principles methodology based on Lindbladian dynamics of density matrices to calculate spin-phonon relaxation time of solids with arbitrary spin mixing and crystal symmetry. This method describes contributions of Elliott-Yafet and D’yakonov-Perel’ mechanisms to spin relaxation for systems with and without inversion symmetry on an equal footing. We show that intrinsic spin and momentum relaxation times both decrease with increasing temperature; however, for the D’yakonov-Perel’ mechanism, spin relaxation time varies inversely with extrinsic scattering time. We predict large anisotropy of spin lifetime in transition metal dichalcogenides. The excellent agreement with experiments for a broad range of materials underscores the predictive capability of our method for properties critical to quantum information science.
Rarefied gas dynamics - low density flow near leading edge of flat plate in hypersonic stream
Understanding the dynamics of acute HIV infection can offer valuable insights into the early stages of viral behavior, potentially helping uncover various aspects of HIV pathogenesis. The standard viral dynamics model explains HIV viral dynamics during acute infection reasonably well. However, the model makes simplifying assumptions, neglecting some aspects of HIV infection. For instance, in the standard model, target cells are infected by a single HIV virion. Yet, cellular multiplicity of infection (MOI) may have considerable effects in pathogenesis and viral evolution. Further, when using the standard model, we take constant infected cell death rates, simplifying the dynamic immune responses. Here, we use four models—1) the standard viral dynamics model, 2) an alternate model incorporating cellular MOI, 3) a model assuming density-dependent death rate of infected cells and 4) a model combining (2) and (3)—to investigate acute infection dynamics in 43 people living with HIV very early after HIV exposure. We find that all models qualitatively describe the data, but none of the tested models is by itself the best to capture different kinds of heterogeneity. Instead, different models describe differing features of the dynamics more accurately. For example, while the standard viral dynamics model may be the most parsimonious across study participants by the corrected Akaike Information Criterion (AICc), we find that viral peaks are better explained by a model allowing for cellular MOI, using a linear regression analysis as analyzed by R 2 . These results suggest that heterogeneity in within-host viral dynamics cannot be captured by a single model. Depending on the specific aspect of interest, a corresponding model should be employed.
The thermal design and analysis of the experimental Supersonic Flight Dynamics Test (SFDT) vehicle is presented. The SFDT vehicle is currently being designed as a platform to help demonstrate key technologies for NASA's Low Density Supersonic Decelerator (LDSD) project. The LDSD project is charged by NASA's Office of the Chief Technologist (OCT) with the task of advancing the state of the art in Mars Entry, Descent, and Landing (EDL) systems by developing and testing three new technologies required for landing heavier payloads on Mars. The enabling technologies under development consist of a large 33.5 meter diameter Supersonic Ringsail (SSRS) parachute and two different types of Supersonic Inflatable Aerodynamic Decelerator (SIAD) devices - a robotic class, SIAD-R, that inflates to a 6 meter diameter torus, and an exploration class, SIAD-E, that inflates to an 8 meter diameter isotensoid. As part of the technology development effort, the various elements of the new supersonic decelerator system must be tested in a Mars-like environment. This is currently planned to be accomplished by sending a series of SFDT vehicles into Earth's stratosphere. Each SFDT vehicle will be lifted to a stable float altitude by a large helium carrier balloon. Once at altitude, the SFDT vehicles will be released from their carrier balloon and spun up via spin motors to provide trajectory stability. An onboard third stage solid rocket motor will propel each test vehicle to supersonic flight in the upper atmosphere. After main engine burnout, each vehicle will be despun and testing of the deceleration system will begin: first an inflatable decelerator will be deployed around the aeroshell to increase the drag surface area, and then the large parachute will be deployed to continue the deceleration and return the vehicle back to the Earth's surface. The SFDT vehicle thermal system must passively protect the vehicle structure and its components from cold temperatures experienced during the ascent phase of the mission as well as from the extreme heat fluxes produced during the supersonic test phase by the main motor plume and aeroheating. The passive thermal design approach for the SFDT vehicle relies upon careful and complex bounding analysis of all three modes of heat transfer - conduction, convection, and radiation - coupled with a tightly managed transient power dissipation timeline for onboard electronics components throughout all mission phases.
By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist for real three-dimensional systems. We demonstrate that the Kohn-Sham and true current-densities differ by a rotational component. The results have direct implications for approximate TDDFT calculations of atoms and molecules in strong fields, emphasizing the need to go beyond the adiabatic approximation, and highlighting caution in quantitative use of the Kohn-Sham current.
Molecular dynamics and density functional theory simulations are used to predict the lattice and electronic contributions of thermophysical properties for UN, PuN, and mixed (U,Pu)N systems. The properties predicted include the lattice parameter, linear thermal expansion, enthalpy, and specific heat capacity, as a function of temperature. The simulation predictions for high temperature specific heat capacity are compared against experimental measurements to understand the behavior, and why differences in the experimental measurements are observed. The influence of adding U vacancies, N interstitials, and Pu to UN is also examined. For this, a new PuN potential parameter set is developed and used with the Kocevski UN potential, enabling the dynamics of mixed (U,Pu)N systems to be studied. How defects impact the thermophysical properties is important for understanding fuel behavior under different reactor conditions, and these mechanistic predictions can be used to support fuel performance codes where data is scarce.
Nonadiabatic excited-state molecular dynamics underpin many photophysical and photochemical phenomena, such as exciton dynamics, charge separation and transport. In this work, we present an efficient nonadiabatic molecular dynamic (NAMD) simulation method based on time-dependent density functional tight-binding (TDDFTB) theory. Specifically, the adiabatic electronic structure, an essential NAMD input, is described at the TDDFTB level. Here, the nonadiabatic effects originating from the coupled motions of electrons and nuclei are treated by the trajectory surface hopping algorithm. To improve the computational efficiency, nonadiabatic couplings between excited states within the TDDFTB method are derived and implemented using an analytical approach. Further, the time-dependent nonadiabatic coupling scalars are calculated based on the overlap between molecular orbitals rather than the Slater determinants to speed up the simulations. In addition, the electronic decoherence scheme and a state reassigned unavoided crossings algorithm, which has been implemented in the NEXMD software, are used to improve the accuracy of the simulated dynamics and handle trivial unavoided crossings. Finally, the photoinduced nonadiabatic dynamics of a benzene molecule are simulated to demonstrate our implementation. The results for excited state NAMD simulations of benzene molecule based on TDDFTB method compare well that obtained with numerically expensive time-dependent density functional theory. The proposed methodology provides an attractive theoretical simulation tool for predicting the photophysical and photochemical properties of complex materials.