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At least 181 records · Page 10

Three-dimensional analysis of microbunched electron cooling

Microbunched electron cooling (MBEC, Ratner, ), a special category of coherent electron cooling, has been under consideration as a candidate method for the strong hadron cooling component of the Electron Ion Collider (EIC) at BNL. Most of the theoretical treatments of this scheme so far have been based on simplified models for the key space charge effect in which electrons and/or hadrons are approximated by charged disks. Although such disk-based models provide a flexible tool that captures a good part of the underlying physics, they lack the fidelity and robustness of a rigorous analysis that explicitly treats the hadron and cooler electron beams as collections of point charges. In this paper, we present such a rigorous, three-dimensional (3D) model, both from a theory-based and a simulation perspective. Specifically, we calculate the generalized wakefield (or Green’s function) of the cooling system—a crucial quantity that determines the overall performance—paying special attention to the dependence of the wake on the hadron transverse positions. Additionally, our treatment takes into account previously neglected 3D effects that can cause damping of the plasma oscillations in the amplification section of the cooler, such as focusing and the angular spread of the electron beam. Published by the American Physical Society 2025

43 PARTICLE ACCELERATORS↗

Examination of How Well Long-Range-Corrected Density Functionals Satisfy the Ionization Energy Theorem

For this work, we calculated the vertical ionization energies (VIE) of 99 species in two ways to examine the accuracy of several long-range-corrected (LC) hybrid meta functionals in comparison with a gradient approximation (GA), global hybrids, and doubly hybrids. In the category of LC functionals, we examined both those with meta ingredients (i.e., that depend on the kinetic energy density) and those without them. The LC-hybrid meta functionals examined are M11, revM11, M11plus, and ωB97M-V. The reference data used to assess accuracy consist of 95 molecules and 4 atoms in the GW100 set. The two methods studied are the ΔSCF method (involving the difference of neutral and cation self-consistent field (SCF) energies) and the ionization energy theorem (involving the orbital energy of the highest occupied molecular orbital, HOMO). We calculated linear correlation coefficients (r 2 ) and mean absolute deviations (MADs) between each approach and the reference VIE value from the CCSD(T)/def2-TZVPP level of theory. We compared the new LC-hybrid meta calculations to calculations with the 10 functionals in a previous VIE study by Brémond et al. and to the calculations with LC-BLYP (LC-Becke, Lee–Yang–Parr), CAM-B3LYP (Coulomb-attenuating-method Becke-3-parameter Lee–Yang–Parr), LC-ωHPBE, and ωB97X-D. The results show that Minnesota LC-hybrid meta functionals have the smallest mean absolute deviation of ionization energy theorem VIEs with the reference data; the LC-ωHPBE functional also does quite well in this test. This is very encouraging and indicates that LC-hybrid meta functionals would be the best starting points for the tuning strategy that has been shown to be a very good procedure for improving time-dependent density functional calculations, and it also helps explain the good success of LC-hybrid meta functionals for molecular excitation energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An Overview of Scientific and Space Weather Results from the Communication/Navigation Outage Forecasting System (C/NOFS) Mission

The Communication/Navigation Outage Forecasting System (C/NOFS) Mission of the Air Force Research Laboratory is described. C/NOFS science objectives may be organized into three categories: (1) to understand physical processes active in the background ionosphere and thermosphere in which plasma instabilities grow; (2) to identify mechanisms that trigger or quench the plasma irregularities responsible for signal degradation; and (3) to determine how the plasma irregularities affect the propagation of electromagnetic waves. The satellite was launched in April, 2008 into a low inclination (13 deg), elliptical (400 x 850 km) orbit. The satellite sensors measure the following parameters in situ: ambient and fluctuating electron densities, AC and DC electric and magnetic fields, ion drifts and large scale ion composition, ion and electron temperatures, and neutral winds. C/NOFS is also equipped with a GPS occultation receiver and a radio beacon. In addition to the satellite sensors, complementary ground-based measurements, theory, and advanced modeling techniques are also important parts of the mission. We report scientific and space weather highlights of the mission after nearly four years in orbit

Pfaff, R.↗

Significance of the structural configuration of B2 disorder in Co and Ti based Heusler alloys

We investigate here structural (at local and global levels) and transport properties for 𝑋 2 ⁢MnAl (𝑋= Co and Ti). Additionally, the magnetic properties were also studied for Ti 2 ⁢MnAl. Our x-ray diffraction results show that both the compounds stabilize in B2 disordered phase with cubic structure of 𝑃⁢𝑚⁢$\overline{3}$⁢𝑚 space group. Further, the structural configuration of the above disordered phase for both the compounds was identified using combined studies of x-ray absorption spectroscopy and multiple scattering calculations at the transition metal 𝐾 edges. Upon such identification, in the case of Co 2 ⁢Mn 1−𝑦⁢ Cr 𝑦 ⁢Al (𝑦= 0, 0.05, 0.1, 0.2) with change in 𝑦, we are able to establish a better connection quantitatively between the inverse of Mn-Co bonds and peak in the temperature-dependent resistivity. This highlights the crucial importance of a detailed understanding of the nature of B2 disorder. In the case of 𝑦=0, in the temperature range of study, the resistivity is driven by the functional form associated with (a) three-dimensional enhanced electron-electron Coulomb interaction scattering mechanism and (b) an unconventional one-magnon process. For Ti 2 ⁢MnAl, the transport shows metallic glasslike behavior at high temperature, while at low temperature it follows both the Cote-Meisel's model and quantum correction model. In this compound, the magnetic studies suggest the formation of superparamagnetic clusters in the paramagnetic matrix at low temperatures. Our density functional theory results are in line with the transport and magnetic properties. In literature, the spin polarization percentage (𝑃) for 𝑋= Co in B2 disordered phase is 76%. However, the present results emphasize the fact that in B2 disordered phase, the value of 𝑃 can range from 90% to 71% depending on the structural configuration introduced by swapping of the atomic positions of Mn and Al. For the compound under study, the value of percentage spin polarization obtained ranges between 82% to 85%. In addition, we also identify the origin of the difference in the shape of the Mn 3⁢𝑑 density of states for both the alloys. In conclusion, our results for 𝑋= Co alloy highlights the importance of identifying the specific structural configuration associated with a particular disorder category especially in the estimation of 𝑇 𝑐 and 𝑃 and for 𝑋= Ti, the physical properties can be tuned by varying the position of 𝐸 𝐹 and thereby its utilization in device applications.

36 MATERIALS SCIENCE↗

Electronic structure analysis and DFT benchmarking of Rydberg-type alkali-metal-crown ether, -cryptand, and -adamanzane complexes

Density functional theory (DFT) and electron propagator theory (EPT) calculations were performed to study ground and excited electronic structures of alkali-metal (M) coordinated 9-crown-3, 24-crown-8, [2.1.1]cryptand, o-Me 2 -1.1.1, and 3 6 Adamanzane complexes. Each complex bears an expanded electron in the periphery and occupies diffuse 1p-, 1d-, 1f-type molecular orbitals (or superatomic 1P, 1D, 1F orbitals) in excited electronic states. The calculated superatomic shell model of the M(9-crown-3) 2 is 1S, 1P, 1D, 1F, 2S, 2P, 2D, 1G and it is held by all other complexes up to the studied 1F level. Due to the highly diffuse nature of the electron, the ionization energies of these complexes are significantly lower (1.6–2.0 eV) and hence these complexes belong to the superalkali category. Further, the ab initio EPT ionization energy and the excitation energies of the Li(9-crown-3) 2 were used to evaluate DFT errors associated with a series of exchange correlation functionals that span multiple rungs of Jacob's ladder (i.e., GGA, meta-GGA, global GGA hybrid, meta-GGA hybrid, range-separated hybrid, double-hybrid). Among these, the best performing functional is the range-separated hybrid CAM-B3LYP and the errors are within 6% of high-level ab initio EPT results. The accuracy of CAM-B3LYP is indeed transferable to similar complexes and hence the findings are expected to accelerate the progression of studies of Rydberg-type systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Prediction of Sound Waves Propagating Through a Nozzle Without/With a Shock Wave Using the Space-Time CE/SE Method

The benchmark problems in Category 1 (Internal Propagation) of the third Computational Aeroacoustics (CAA) Work-shop sponsored by NASA Glenn Research Center are solved using the space-time conservation element and solution element (CE/SE) method. The first problem addresses the propagation of sound waves through a nearly choked transonic nozzle. The second one concerns shock-sound interaction in a supersonic nozzle. A quasi one-dimension CE/SE Euler solver for a nonuniform mesh is developed and employed to solve both problems. Numerical solutions are compared with the analytical solution for both problems. It is demonstrated that the CE/SE method is capable of solving aeroacoustic problems with/without shock waves in a simple way. Furthermore, the simple nonreflecting boundary condition used in the CE/SE method which is not based on the characteristic theory works very well.

Wang, Xiao-Yen↗

Soft symmetries of topological orders

(2+1)D topological orders possess emergent symmetries given by a group $\text{Aut}(\mathcal{C})$, which consists of the braided tensor autoequivalences of the modular tensor category $\mathcal{C}$ that describes the anyons. In this paper we discuss cases where $\text{Aut}(\mathcal{C})$ has elements that neither permute anyons nor are associated to any symmetry fractionalization but are still non-trivial, which we refer to as soft symmetries. We point out that one can construct topological defects corresponding to such exotic symmetry actions by decorating with a certain class of gauged SPT states that cannot be distinguished by their torus partition function. This gives a physical interpretation to work by Davydov on soft braided tensor autoequivalences. This has a number of important implications for the classification of gapped boundaries, non-invertible spontaneous symmetry breaking, and the general classification of symmetry-enriched topological phases of matter. Here, we also demonstrate analogous phenomena in higher dimensions, such as (3+1)D gauge theory with gauge group given by the quaternion group $Q_8$.

Gauge theory techniques↗

Yttrium Contenting Compositionally Complex Medium-Entropy Li-Garnet Electrolyte with Improved Ionic Conductivity

The compositionally complex medium/high-entropy design concept can greatly expand the categories and affect the properties of the materials. With such a designing concept, a medium-entropy Li-garnet electrolyte with appropriate yttrium content (formula Li 6.6 La 3 ZrNb 0.3 Ta 0.3 Hf 0.3 Y 0.1 O 12 ) shows a record-high ionic conductivity of ∼5.7 × 10 –4 S/cm, the highest reported for any single-site substituted high/medium-entropy Li-garnet. The assembled Li metal symmetric cells also show stable long-term cycling (0.1 mA/cm 2 for over 200 h). Neutron powder diffraction and Rietveld refinement results indicate that a competing conduction mechanism between (1) occupancy on high mobility of 96h sites and (2) the associated site vacancies and the bond length requires an appropriate content of Y for enhanced ionic conductivity. Li-ion hopping through the bottleneck can also contribute to the conductivity. Finally, density functional theory and Born–Oppenheimer molecular dynamics simulations also indicate the high mobility and number of hopping transitions of Li ions, contributing to the high ionic conductivity.

Li-garnet↗

Search for heavy resonances decaying to ZZ or ZW and axion-like particles mediating nonresonant ZZ or ZH production at $\sqrt{s}$ = 13 TeV

A search has been performed for heavy resonances decaying to ZZ or ZW and for axion-like particles (ALPs) mediating nonresonant ZZ or ZH production, in final states with two charged leptons (ℓ = e, μ) produced by the decay of a Z boson, and two quarks produced by the decay of a Z, W, or Higgs boson H. The analysis is sensitive to resonances with masses in the range 450 to 2000 GeV. Two categories are defined corresponding to the merged or resolved reconstruction of the hadronically decaying boson. The search is based on data collected during 2016–2018 by the CMS experiment at the LHC in proton-proton collisions at a center-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 138 fb -1 . No significant excess is observed in the data above the standard model background expectation. Upper limits on the production cross section of heavy, narrow spin-2 and spin-1 resonances are derived as functions of the resonance mass, and exclusion limits on the production of bulk graviton particles and W' bosons are calculated in the framework of the warped extra dimensions and heavy vector triplet models, respectively. In addition, upper limits on the ALP-mediated diboson production cross section and ALP couplings to standard model particles are obtained in the framework of linear and chiral effective field theories. These are the first limits on nonresonant ALP-mediated ZZ and ZH production obtained by the LHC experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Cooperation Among Theorem Provers

This is a final report, which supports NASA's PECSEE (Persistent Cognizant Software Engineering Environment) effort and complements the Kestrel Institute project "Inference System Integration via Logic Morphism". The ultimate purpose of the project is to develop a superior logical inference mechanism by combining the diverse abilities of multiple cooperating theorem provers. In many years of research, a number of powerful theorem-proving systems have arisen with differing capabilities and strengths. Resolution theorem provers (such as Kestrel's KITP or SRI's, SNARK) deal with first-order logic with equality but not the principle of mathematical induction. The Boyer-Moore theorem prover excels at proof by induction but cannot deal with full first-order logic. Both are highly automated but cannot accept user guidance easily. The PVS system (from SRI) in only automatic within decidable theories, but it has well-designed interactive capabilities: furthermore, it includes higher-order logic, not just first-order logic. The NuPRL system from Cornell University and the STeP system from Stanford University have facilities for constructive logic and temporal logic, respectively - both are interactive. It is often suggested - for example, in the anonymous "QED Manifesto"-that we should pool the resources of all these theorem provers into a single system, so that the strengths of one can compensate for the weaknesses of others, and so that effort will not be duplicated. However, there is no straightforward way of doing this, because each system relies on its own language and logic for its success. Thus. SNARK uses ordinary first-order logic with equality, PVS uses higher-order logic. and NuPRL uses constructive logic. The purpose of this project, and the companion project at Kestrel, has been to use the category-theoretic notion of logic morphism to combine systems with different logics and languages. Kestrel's SPECWARE system has been the vehicle for the implementation.

Waldinger, Richard J.↗

Extreme Storms

Key Findings: 1. Human activities have contributed substantially to observed ocean-atmosphere variability in the Atlantic Ocean (medium confidence), and these changes have contributed to the observed upward trend in North Atlantic hurricane activity since the 1970s (medium confidence). 2. Both theory and numerical modeling simulations generally indicate an increase in tropical cyclone (TC) intensity in a warmer world, and the models generally show an increase in the number of very intense TCs. For Atlantic and eastern North Pacific hurricanes and western North Pacific typhoons, increases are projected in precipitation rates (high confidence) and intensity (medium confidence). The frequency of the most intense of these storms is projected to increase in the Atlantic and western North Pacific (low confidence) and in the eastern North Pacific (medium confidence). 3. Tornado activity in the United States has become more variable, particularly over the 2000s, with a decrease in the number of days per year with tornadoes and an increase in the number of tornadoes on these days (medium confidence). Confidence in past trends for hail and severe thunderstorm winds, however, is low. Climate models consistently project environmental changes that would putatively support an increase in the frequency and intensity of severe thunderstorms (a category that combines tornadoes, hail, and winds), especially over regions that are currently prone to these hazards, but confidence in the details of this projected increase is low. 4. There has been a trend toward earlier snowmelt and a decrease in snowstorm frequency on the southern margins of climatologically snowy areas (medium confidence). Winter storm tracks have shifted northward since 1950 over the Northern Hemisphere (medium confidence). Projections of winter storm frequency and intensity over the United States vary from increasing to decreasing depending on region, but model agreement is poor and confidence is low. Potential linkages between the frequency and intensity of severe winter storms in the United States and accelerated warming in the Arctic have been postulated, but they are complex, and, to some extent, contested, and confidence in the connection is currently low. 5. The frequency and severity of landfalling "atmospheric rivers" on the U.S. West Coast (narrow streams of moisture that account for 30 percent to 40 percent of the typical snowpack and annual precipitation in the region and are associated with severe flooding events) will increase as a result of increasing evaporation and resulting higher atmospheric water vapor that occurs with increasing temperature. (Medium confidence)

Kossin, J. P.↗

Construction and testing of a space ready rectenna

In Feb. 1993, the Solar Power Satellite (SPS) Working Group from ISAS, Japan will launch a sounding rocket into low earth orbit to perform two activities: collect scientific information on the high power microwave-ionosphere interaction, and demonstrate microwave power transmission in space at 2.45 GHz. The SPS Working Group announced an open invitation to international agencies willing to collaborate with the Microwave Energy Transmission in Space (METS) experiment in a number of categories. Under the sponsorship of the NASA's Lewis Research Center, the Center for Space Power located at Texas A&M University joined the experiment by producing a microwave rectifying receiving antenna (rectenna). The rectenna is a special type of receiving antenna with unique properties and characteristics. The rectenna's main purpose is to efficiently convert microwave power into DC power. The rectenna is an advanced component in microwave power beaming technology developed for 2.45 GHz. The state-of-the-art rectenna for this frequency consists of dipole antennas, filter circuits, and transmission lines etched on a thin layer of Kapton film. The format of the thin film rectenna is ideally suited for space applications. Thin film rectennas have a low specific mass of approximately 1 kg/kW. The main component of the rectenna is the rectifying diode. High conversion efficiencies (90 percent) in microwave to DC power are capable with special Schottky barrier diodes correctly located in the rectenna circuitry. The theory of operation of the 2.45 GHz rectenna is explained. Experimental test results on the METS rectenna are presented. The packaging of the rectenna is also discussed to meet space qualifications.

Brown, Alan M.↗

Limitations on K-T mass extinction theories based upon the vertebrate record

Theories of extinction are only as good as the patterns of extinction that they purport to explain. Often such patterns are ignored. For the terminal Cretaceous events, different groups of organisms in different environments show different patterns of extinction that to date cannot be explained by a single causal mechanism. Several patterns of extinction (and/or preservational bias) can be observed for the various groups of vertebrates from the uppermost Cretaceous Hell Creek Formation and lower Paleocene Tullock Formation in eastern Montana. The taxonomic level at which the percentage of survivals (or extinctions) is calculated will have an effect upon the perception of faunal turnover. In addition to the better known mammals and better publicized dinosaurs, there are almost 60 additional species of reptiles, birds, amphibians, and fish in the HELL Creek Formation. Simple arithmetic suggests only 33 percent survival of these vertebrates from the Hell Creek Fm. into the Tullock Fm. A more critical examination of the data shows that almost all Hell Creek species not found in the Tullock are represented in one of the following categories; extremely rare forms, elasmobranch fish that underwent rapid speciation taxa that although not known or rare in the Tullock, are found elsewhere. Each of the categories is largely the result of the following biases: taphonomy, ecological differences, taxonomic artifact paleogeography. The two most important factors appear to be the possible taphonomic biases and the taxonomic artifacts. The extinction patterns among the vertebrates do not appear to be attributable to any single cause, catastrophic or otherwise.

Archibald, J. David↗

Graph Metric Learning Quantifies Morphological Differences between Two Genotypes of Shoot Apical Meristem Cells in Arabidopsis

We present a method for learning “spectrally descriptive” edge weights for graphs. We generalize a previously known distance measure on graphs (Graph Diffusion Distance), thereby allowing it to be tuned to minimize an arbitrary loss function. Because all steps involved in calculating this modified GDD are differentiable, we demonstrate that it is possible for a small neural network model to learn edge weights which minimize loss. We apply this method to discriminate between graphs constructed from shoot apical meristem images of two genotypes of Arabidopsis thaliana specimens: wild-type and trm678 triple mutants with cell division phenotype. Training edge weights and kernel parameters with contrastive loss produces a learned distance metric with large margins between these graph categories. We demonstrate this by showing improved performance of a simple k-nearest-neighbors classifier on the learned distance matrix. We also demonstrate a further application of this method to biological image analysis. Once trained, we use our model to compute the distance between the biological graphs and a set of graphs output by a cell division simulator. Comparing simulated cell division graphs to biological ones allows us to identify simulation parameter regimes which characterize mutant vs. wild-type Arabidopsis cells. We find that trm678 mutant cells are characterized by increased randomness of division planes and decreased ability to avoid previous vertices between cell walls.

59 BASIC BIOLOGICAL SCIENCES↗

G-jitter Effects on Transport and Pattern Formation

The research performed under this grant has led to an number of new insights into two general categories of fluid flows in the presence of time-dependent acceleration, as outlined briefly below. These results have been widely communicated in the scientific community through seven presentations at international conferences (4 invited, 3 contributed), five published papers (4 journal articles and 1 conference proceeding), and images from the research featured on the cover of all 2003 editions of the research journal, Nonlinearity. The work performed under this proposal also contained a substantial educational component by contributed significantly to the scientific training of one postdoctoral associate, one Ph.D. student and five undergraduate researchers. One main area of focus in this research was convective flow with time-dependent acceleration. Convection is one class of behavior that can arise from g-jitter effects. Our research focused on studies of Rayleigh-Benard system, which is an important model for understanding thermal convection; studies of this problem in the presence of acceleration modulations provided insight into the nature of g-jitter induced flow and of the effects of modulation and noise on non-equilibrium pattern formation. Our experiments on vertically vibrated Rayleigh-Benard convection demonstrated the existence of two classes of pure flow patterns (synchronous & subharmonic) patterns) that had long been predicted by theory but never before observed experimentally. Detailed studies of ranges of parameters where both classes of patterns exist simultaneously led to the discovery of a new type of patterns (called superlattices) in systems driven out of thermodynamic equilibrium.

Schatz, Michael F.↗

Extracting the asymptotic behavior of S-matrix elements from their phases

The asymptotic kinematic limits of S-matrices are dominated by large logarithms which, roughly speaking, fall into two categories: those which are controlled by a renormalization group (RG) scale, which we may think of as logs involving ratios of invariant mass scales, and those which are functions of ratios of rapidities, so called “rapidity logs”. It has been pointed out by Caron-Huot and Wilhlem [1] that RG anomalous dimension can be extracted from the phase of the S-matrix, which can greatly simplify calculations via unitarity methods. In this paper we generalize the results of [1] to show that the phase can be used to reconstruct rapidity anomalous dimensions, by performing a special type of complex boost. The methodology introduced allows one to calculate without the need for a rapidity regulator which can lead to significant simplifications. We demonstrate the use of this method to derive the rapidity anomalous dimensions in the Sudakov form factor and the two parton soft function at two loops order.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Unified Models of Turbulence and Nonlinear Wave Evolution in the Extended Solar Corona and Solar Wind

The PI (Cranmer) and Co-I (A. van Ballegooijen) made significant progress toward the goal of building a "unified model" of the dominant physical processes responsible for the acceleration of the solar wind. The approach outlined in the original proposal comprised two complementary pieces: (1) to further investigate individual physical processes under realistic coronal and solar wind conditions, and (2) to extract the dominant physical effects from simulations and apply them to a one-dimensional and time-independent model of plasma heating and acceleration. The accomplishments in the report period are thus divided into these two categories: 1a. Focused Study of Kinetic MHD Turbulence. We have developed a model of magnetohydrodynamic (MHD) turbulence in the extended solar corona that contains the effects of collisionless dissipation and anisotropic particle heating. A turbulent cascade is one possible way of generating small-scale fluctuations (easy to dissipate/heat) from a pre-existing population of low-frequency Alfven waves (difficult to dissipate/heat). We modeled the cascade as a combination of advection and diffusion in wavenumber space. The dominant spectral transfer occurs in the direction perpendicular to the background magnetic field. As expected from earlier models, this leads to a highly anisotropic fluctuation spectrum with a rapidly decaying tail in the parallel wavenumber direction. The wave power that decays to high enough frequencies to become ion cyclotron resonant depends on the relative strengths of advection and diffusion in the cascade. For the most realistic values of these parameters, though, there is insufficient power to heat protons and heavy ions. The dominant oblique waves undergo Landau damping, which implies strong parallel electron heating. We thus investigated the nonlinear evolution of the electron velocity distributions (VDFs) into parallel beams and discrete phase-space holes (similar to those seen in the terrestrial magnetosphere) which are an alternate means of heating protons via stochastic interactions similar to particle-particle collisions. 1b. Focused Study of the Multi-Mode Detailed Balance Formalism. The PI began to explore the feasibility of using the "weak turbulence," or detailed-balance theory of Tsytovich, Melrose, and others to encompass the relevant physics of the solar wind. This study did not go far, however, because if the "strong" MHD turbulence discussed above is a dominant player in the wind's acceleration region, this formalism is inherently not applicable to the corona. We will continue to study the various published approaches to the weak turbulence formalism, especially with an eye on ways to parameterize nonlinear wave reflection rates. 2. Building the Unified Model Code Architecture. We have begun developing the computational model of a time-steady open flux tube in the extended corona. The model will be "unified" in the sense that it will include (simultaneously for the first time) as many of the various proposed physical processes as possible, all on equal footing. To retain this generality, we have formulated the problem in two interconnected parts: a completely kinetic model for the particles, using the Monte Carlo approach, and a finite-difference approach for the self-consistent fluctuation spectra. The two codes are run sequentially and iteratively until complete consistency is achieved. The current version of the Monte Carlo code incorporates gravity, the zero-current electric field, magnetic mirroring, and collisions. The fluctuation code incorporates WKJ3 wave action conservation and the cascade/dissipation processes discussed above. The codes are being run for various test problems with known solutions. Planned additions to the codes include prescriptions for nonlinear wave steepening, kinetic velocity-space diffusion, and multi-mode coupling (including reflection and refraction).

Cranmer, Steven R.↗

A comparison of probabilistic generative frameworks for molecular simulations

Generative artificial intelligence is now a widely used tool in molecular science. Despite the popularity of probabilistic generative models, numerical experiments benchmarking their performance on molecular data are lacking. Here, in this work, we introduce and explain several classes of generative models, broadly sorted into two categories: flow-based models and diffusion models. We select three representative models: neural spline flows, conditional flow matching, and denoising diffusion probabilistic models, and examine their accuracy, computational cost, and generation speed across datasets with tunable dimensionality, complexity, and modal asymmetry. Our findings are varied, with no one framework being the best for all purposes. In a nutshell, (i) neural spline flows do best at capturing mode asymmetry present in low-dimensional data, (ii) conditional flow matching outperforms other models for high-dimensional data with low complexity, and (iii) denoising diffusion probabilistic models appear the best for low-dimensional data with high complexity. Our datasets include a Gaussian mixture model and the dihedral torsion angle distribution of the Aib9 peptide, generated via a molecular dynamics simulation. We hope our taxonomy of probabilistic generative frameworks and numerical results may guide model selection for a wide range of molecular tasks.

Artificial intelligence↗