Recent Simulation Results Research Articles

Phonons in stringlet-land and the boson peak

Solid materials that deviate from the harmonic crystal paradigm exhibit characteristic anomalies in the specific heat and vibrational density of states (VDOS) with respect to Debye's theory predictions. The boson peak (BP), a low-frequency excess in the VDOS over Debye lawg(ω)∝ω2, is certainly the most famous among them; nevertheless, its origin is still subject of fierce debate. Recent simulation works provided strong evidence that localized one-dimensional string-like excitations (stringlets) might be the microscopic origin of the BP. In this work, we study the dynamics of acoustic phonons interacting with a bath of vibrating 1D stringlets with exponentially distributed size, as observed in simulations. We show that stringlets strongly renormalize the phonon propagator and naturally induce a BP anomaly in the VDOS, corresponding to the emergence of a dispersionless BP flat mode. Additionally, phonon-stringlet interactions produce a strong enhancement of sound attenuation and a dip in the speed of sound near the BP frequency, consistent with experimental and simulation data. The qualitative trends of the BP frequency and intensity are predicted within the model and shown to be in good agreement with previous observations. In summary, our results substantiate with a simple theoretical model the recent simulation results by Hu and Tanaka claiming the origin of the BP from stringlet dynamics.

Evaluating the Viability and Optimization of Plasma Pilot Plants

Nuclear fusion stands as a promising avenue for achieving a sustainable and abundant energy source. Central to this endeavor is the development of effective pilot plants capable of demonstrating the feasibility of fusion power on a commercial scale. This paper provides a comprehensive evaluation of three leading magnetic confinement fusion configurations: the Advanced Tokamak (AT), Spherical Tokamak (ST), and Compact Stellarator (CS).The Tokamak, characterized by its toroidal shape and strong magnetic fields, has been the most researched and developed fusion device. The analysis focuses on the challenges related to maintaining stability and minimizing disruptions. Furthermore, the optimization strategies involving advanced materials, superconducting magnets, and innovative plasma control techniques are discussed to enhance the Tokamak's viability. In contrast, the Spherical Tokamak, a variant with a more compact and spherical design, promises improved current advancements including the handling of higher heat loads and magnetic field configurations. The Stellarator, with its complex, twisted magnetic field structure, eliminates the need for continuous external current drive, addressing some intrinsic issues of the Tokamak. By comparing these configurations, the paper identifies the relative strengths and weaknesses of each approach in terms of confinement efficiency, operational stability, and engineering feasibility. The evaluation is supported by recent experimental data, simulation results, and technological advancements. Finally, the paper proposes a roadmap for the future development of fusion pilot plants, highlighting the need for an integrated approach that leverages the strengths of each configuration while addressing their individual challenges. The synthesis of this evaluation underscores the importance of continued research, cross-collaboration, and investment in advanced technologies to realize the goal of practical and economically viable fusion energy. This comparative analysis aims to provide a strategic framework for policymakers, researchers, and engineers in the fusion community, fostering informed decisions and prioritizing research efforts towards the most promising fusion energy configurations.

Enabling Fast Charging of High Loading Batteries Via Operando Microscopy Diagnosis of Lithium Plating Limits

While lithium-ion batteries have undergone substantial development, enabling their widespread adoption in consumer electronics, a critical need persists—achieving faster charging even at lower temperatures. This realization is hindered by lithium plating, which reduces capacity and cycle life.A possible strategy involves engineering the electrolyte to improve the ionic transport across/into the graphitic anode. Based on recent studies and simulation results, the traditional carbonate-based electrolyte was replaced with a more promising ether-based electrolyte and tested in our specially designed operando capillary full cells. Here the axial lithiation of graphite could be monitored in real-time and lithium plating precisely correlated to the voltage response. Lithium-ion transport at the face of the electrode was further evaluated with our in-plane imaging setup. The demonstrated performance improvements were then investigated in larger high loading cells at different temperatures and cycling conditions.Our results reveal significantly better charging characteristics for the ether-based electrolyte, not only showing better particle activation but also increasing the capacity (as much as 40%) before the onset of lithium plating. This prompts a compelling inquiry into the roles played by ether driven solid electrolyte interface (SEI) formation and possible co-intercalation processes. How might these mechanisms contribute to the observed enhancements, and what implications could they have for the broader landscape for fast charging batteries. Figure 1

Active crystallization from power functional theory.

We address the gas, liquid, and crystal phase behaviors of active Brownian particles in three dimensions. The nonequilibrium force balance at coexistence leads to equality of state functions for which we use power functional approximations. Motility-induced phase separation starts at a critical point and quickly becomes metastable against active freezing for Péclet numbers above a nonequilibrium triple point. The mean swim speed acts as a state variable, similar to the density of depletion agents in colloidal demixing. We obtain agreement with recent simulation results and correctly predict the strength of particle number fluctuations in active fluids.

Radiation in oriented crystals: Innovative application to future positron sources

It has been known since decades that the alignment of a beam of high-energy electrons with particular crystal directions involves a significant increase of bremsstrahlung radiation emission. This enhancement lies at the conceptual foundation of innovative positron source schemes for future lepton colliders. In particular, the so-called hybrid scheme makes use of a heavy-metal radiator in crystalline form, which is then followed by an amorphous metallic converter for positron generation from electrons by means of a two-step electromagnetic process. This work presents the most recent simulation results obtained on the development of a hybrid positron source for the FCC-ee from the standpoint of the features of both the crystalline radiator and the amorphous converter.

Thermodynamic and cosmological parameters of early stages of the universe

The early Universe was characterized by the presence of heavy particles that decoupled at different temperatures leading to different phases of the Universe. This had some consequences on the time evolution of the thermodynamic and the cosmological parameters characterizing each phase of the early Universe. In this study, we derive the analytic expressions of the equations governing the time evolution of these parameters using the equations of state of the MIT bag model describing the quark–gluon plasma era. In addition, using the equations of state derived from considering the recent results of the lattice QCD simulations, we solve numerically the differential equation governing the time evolution of the energy density in the early Universe. The time evolution of the parameters under concern including the energy density, entropy density, temperature, pressure in addition to Hubble parameter and scale factor can then be estimated as will be presented in this work.

Development, calibration and validation of a comprehensive customizable lumbar spine FE model for simulating fusion constructs.

Instrumentation alters the biomechanics of the spine, and therefore prediction of all output quantities that have critical influence post-surgically is significant for engineering models to aid in clinical predictions. Geometrical morphological finite element models can bring down the development time and cost of custom intact and instrumented models and thus aids in the better inference of biomechanics of surgical instrumentation on patient-specific diseased spine segments. A comprehensive hexahedral morphological lumbosacral finite element model is developed in this work to predict the range of motions, disc pressures, and facet contact forces of the intact and instrumented spine. Facet contact forces are needed to predict the impact of fusion surgeries on adjacent facet contacts in bending, axial rotation, and extension motions. Extensive validation in major physiological loading regimes of the pure moment, pure compression, and combined loading is undertaken. In vitro, experimental corridor results from six different studies reported in the literature are compared and the generated model had statistically significant comparable values with these studies. Flexion, extension and bending moment rotation curves of all segments of the developed model were favourable and within two separately established experimental corridor windows as well as recent simulation results. Axial torque moment rotation curves were comparable to in vitro results for four out of five lumbar functional units. The facet contact force results also agreed with in vitro experimental results. The current model is also computationally efficient with respect to contemporary models since it uses significantly smaller number of elements without losing the accuracy in terms of response prediction. This model can further be used for predicting the impact of different instrumentation techniques on the lumbar vertebral column.

Leaflet Tensions Control the Spatio-Temporal Remodeling of Lipid Bilayers and Nanovesicles.

Biological and biomimetic membranes are based on lipid bilayers, which consist of two monolayers or leaflets. To avoid bilayer edges, which form when the hydrophobic core of such a bilayer is exposed to the surrounding aqueous solution, a single bilayer closes up into a unilamellar vesicle, thereby separating an interior from an exterior aqueous compartment. Synthetic nanovesicles with a size below 100 nanometers, traditionally called small unilamellar vesicles, have emerged as potent platforms for the delivery of drugs and vaccines. Cellular nanovesicles of a similar size are released from almost every type of living cell. The nanovesicle morphology has been studied by electron microscopy methods but these methods are limited to a single snapshot of each vesicle. Here, we review recent results of molecular dynamics simulations, by which one can monitor and elucidate the spatio-temporal remodeling of individual bilayers and nanovesicles. We emphasize the new concept of leaflet tensions, which control the bilayers' stability and instability, the transition rates of lipid flip-flops between the two leaflets, the shape transformations of nanovesicles, the engulfment and endocytosis of condensate droplets and rigid nanoparticles, as well as nanovesicle adhesion and fusion. To actually compute the leaflet tensions, one has to determine the bilayer's midsurface, which represents the average position of the interface between the two leaflets. Two particularly useful methods to determine this midsurface are based on the density profile of the hydrophobic lipid chains and on the molecular volumes.

Motion of a Taylor bubble in a realistic shear-thinning fluid

<h2>Abstract</h2> This talk will focus on the motion of a gaseous Taylor bubble in a capillary tube. Although the dynamics of a bubble in a Newtonian liquid has been the subject of several studies since the seminal works Taylor and Bretherton, the case where the fluid exhibits a shear-thinning behaviour is much less understood. To fill this gap, we derive a lubrication model in the film region to identify the scaling laws for the bubble speed and the film thickness as a function of the Ellis number and the degree of shear-thinning. Our model identifies a universal scaling law for the effective viscosity that accounts for the interplay of the zero-shear-rate and shear-thinning effects. After discussing the features of the front and rear menisci, we present an analysis of the recirculation vortexes ahead of the bubble. In the final part of the talk, we show the results of recent numerical simulations that validate the proposed theory and suggest a strategy to account for the effect of finite capillary numbers on the scaling law for the film thickness in the case of shear-thinning fluids.

The Effect of Primordial Black Holes and Streaming Motions on Structure Formation

Primordial black holes could be an important component of the dark matter in the universe. If they exist, they would add a Poisson component to the matter power spectrum. The extra power would speed up the emergence of dark matter halos that seed the formation of first stars and galaxies. Kashlinsky suggested that the additional velocity fluctuations would accelerate the infall of baryons onto the dark matter potential wells. We analyze the effect of primordial black holes on the baryon infall from recombination to reionization and find the correction to be a few percent of the power suppression first identified by Tseliakhovich & Hirata. However, the dynamical effect of this correction in addition to the extra power speeds up the formation of halos in the mass range of 104–105−6 M ⊙, while slightly decreasing the formation of those in the range 106–108 M ⊙, confirming earlier analytic estimates and recent results of numerical simulations.

Infrared radiation feedback does not regulate star cluster formation

ABSTRACT We present 3D radiation-hydrodynamical (RHD) simulations of star cluster formation and evolution in massive, self-gravitating clouds, whose dust columns are optically thick to infrared (IR) photons. We use VETTAM – a recently developed, novel RHD algorithm, which uses the Variable Eddington Tensor closure – to model the IR radiation transport through the cloud. We also use realistic temperature (T) dependent IR opacities (κ) in our simulations, improving upon earlier works in this area, which used either constant IR opacities or simplified power laws (κ ∝ T2). We investigate the impact of the radiation pressure of these IR photons on the star formation efficiency of the cloud, and its potential to drive dusty winds. We find that IR radiation pressure is unable to regulate star formation or prevent accretion on to the star clusters, even for very high gas surface densities ($\Sigma \gt 10^5 \, \mathrm{M}_{\odot } \, \mathrm{pc}^{-2}$), contrary to recent semi-analytic predictions and simulation results using simplified treatments of the dust opacity. We find that the commonly adopted simplifications of κ ∝ T2 or constant κ for the IR dust opacities leads to this discrepancy, as those approximations overestimate the radiation force. By contrast, with realistic opacities that take into account the microphysics of the dust, we find that the impact of IR radiation pressure on star formation is very mild, even at significantly high dust-to-gas ratios (∼3 times solar), suggesting that it is unlikely to be an important feedback mechanism in controlling star formation in the ISM.

A Vertically Resolved MSE Framework Highlights the Role of the Boundary Layer in Convective Self-Aggregation

Abstract Convective self-aggregation refers to a phenomenon in which random convection can self-organize into large-scale clusters over an ocean surface with uniform temperature in cloud-resolving models. Previous literature studies convective aggregation primarily by analyzing vertically integrated (VI) moist static energy (MSE) variance. That is the global MSE variance, including both the local MSE variance at a given altitude and the covariance of MSE anomalies between different altitudes. Here we present a vertically resolved (VR) MSE framework that focuses on the local MSE variance to study convective self-aggregation. Using a cloud-resolving simulation, we show that the development of self-aggregation is associated with an increase of local MSE variance, and that the diabatic and adiabatic generation of the MSE variance is mainly dominated by the boundary layer (BL; the lowest 2 km). The results agree with recent numerical simulation results and the available potential energy analyses showing that the BL plays a key role in the development of self-aggregation. Additionally, we find that the lower free troposphere (2–4 km) also generates significant MSE variance in the first 15 days. We further present a detailed comparison between the global and local MSE variance frameworks in their mathematical formulation and diagnostic results, highlighting their differences.

Analytical approach to chiral active systems: Suppressed phase separation of interacting Brownian circle swimmers.

We consider chirality in active systems by exemplarily studying the phase behavior of planar systems of interacting Brownian circle swimmers with a spherical shape. For this purpose, we derive a predictive field theory that is able to describe the collective dynamics of circle swimmers. The theory yields a mapping between circle swimmers and noncircling active Brownian particles and predicts that the angular propulsion of the particles leads to a suppression of their motility-induced phase separation, being in line with recent simulation results. In addition, the theory provides analytical expressions for the spinodal corresponding to the onset of motility-induced phase separation and the associated critical point as well as for their dependence on the angular propulsion of the circle swimmers. We confirm our findings by Brownian dynamics simulations. Agreement between results from theory and simulations is found to be good.

Gravitational waves from global cosmic strings and cosmic archaeology

Global cosmic strings are predicted in many motivated extensions to the Standard Model of particle physics, with close connections to axion dark matter physics. Recent studies suggest that, although subdominant relative to Goldstone emission, gravitational wave (GW) signals from global strings can be detectable with current and planned GW detectors such as LIGO, LISA, DECIGO/BBO, ET/CE and AEDGE/AION, as well as pulsar timing arrays such as PPTA, NANOGrav and SKA. This work is an extensive, updated study on GWs from a global cosmic string network, taking into account of the most recent developments related to the subject. The main analysis is based on the analytical Velocity-dependent One-Scale (VOS) model calibrated with recent simulation results, which provides a generic protocol for such calculations with details given. We also demonstrate how the GW signal can be influenced with variations to the baseline model: this includes considering the uncertainties of model parameters and the potential deviation from the conventional VOS model prediction (i.e. the scaling behavior) as suggested by some of the recent simulation results. Furthermore, we investigated in detail the effect of a non-standard cosmology (e.g. early matter domination or kination) or new particle species on the GW signals from global strings. We demonstrate that the frequency spectrum of GW background from global cosmic strings can be used to probe the cosmic history prior to the Big Bang nucleosynthesis (BBN) (i.e. the primordial dark age) up to a temperature of T ∼ 108 GeV.

How asymmetric chirality and chain density affect chain stiffness of polymer melts

Chain stiffness plays a critical role in influencing the thermodynamic and dynamic properties of polymers. Here, all-atom molecular dynamics simulations are employed to study the effects of chain tacticity and temperature on polymer stiffness. Our results show that local stiffness is enhanced by introducing an asymmetric stereochemical unit with opposite chirality joined by all-trans series on polymer chains. The free energy landscape of adjacent dihedral pairs can explain the various chain stiffness of polymer chain with different tacticities. In literature, the temperature dependence of chain stiffness measured by small-angle neutron scattering (SANS)-based experiments contradicts with rotational isomeric state (RIS) predictions and recent single chain simulation results. Our results show that chain stiffness of isotactic PP and PB-1 melt is almost temperature independent, which is consistent with SANS-based measurements. By considering the chain density of polymer melt which is ignored by original RIS theory and single-chain simulations, we point that RIS theory and SANS-based experiments can be harmonic, but the chain density must be explicitly considered for polymer melt.

Impact of consistency between modeling detail and physical uncertainties on severe accident predictions

The complexity of phenomena occurring during severe accidents in nuclear reactors, combined with a limited amount of experimental evidence, do not allow for formulating detailed reliable models or making highly accurate predictions of accident progression. Thus, the modeling consistency and a proper understanding of the uncertainties associated with the results of any computer simulations, including those caused by the imperfection and inherent limitations of the available experimental data used in model validation, are critical for improving accident mitigation capabilities and for enhancing the safety of current and future generations of nuclear reactors.The objective of this paper is to give an overview of selected issues illustrating the importance of:(a) identifying the dominant phenomena governing the progression of core meltdown accidents, and (b) formulating models which are consistent with our understanding of the underlying physics and chemistry and of the increasing level of randomness as the accident progresses. The results used as examples, in particular those pertaining to the research performed by the authors and their collaborators, have been obtained over past several years and documented in a several reports (in particular, in the USNRC NUREG series), but have never been included in copy-righted publications. The sources of any other experimental data used in the discussion of specific coupled experimental/modeling issues (typically, also reports of various agencies or labs) are clearly identified in the text. Since some of the examples include recent unpublished results of computer simulations performed using updated versions of the models which have already been published in other journals, only brief information about such models is presently shown, assuming that the reader can find details in the corresponding references.

GRMHD simulations of BH activation by small scale magnetic loops: formation of striped jets and active coronae

ABSTRACT We have performed a series of numerical experiments aimed at studying the activation of Kerr black holes (BHs) by advection of small scale magnetic fields. Such configurations may potentially give rise to the formation of quasi-striped Blandford-Znajek jets. It can also lead to enhanced dissipation and generation of plasmoids in current sheets formed in the vicinity of the BH horizon, which may constitute a mechanism to power the hard X-ray emission seen in many accreting BH systems (a la lamppost models). Our analysis suggests that formation of quasi-striped jets with significant power may be possible provided loops with alternating polarity having sizes larger than ∼10rg or so can be maintained (either form sporadically or advected from outside) at a radius ≲ 102rg. This conclusion is consistent with recent results of general relativistic force-free simulations. We also find that the accretion dynamics exhibits cyclic behaviour in Magnetically Arrested Disc states, alternating between high accretion phases and quenched accretion phases during which the magnetosphere becomes force-free out to radii ≳ 10rg. We suggest that such a behaviour should lead to notable variations of the observed luminosity and image of the inner disc (BH shadow image). Finally, we find that the transition between accreted loops on the BH gives rise to the formation of current sheets and energetic plasmoids on the jet boundary during intermittent periods when the jet becomes inactive, in addition to an equatorial current sheet that forms during peaks in the jet activity.

Interactions Between Nucleosomes: From Atomistic Simulation to Polymer Model.

The organization of genomes in space and time dimension plays an important role in gene expression and regulation. Chromatin folding occurs in a dynamic, structured way that is subject to biophysical rules and biological processes. Nucleosomes are the basic unit of chromatin in living cells, and here we report on the effective interactions between two nucleosomes in physiological conditions using explicit-solvent all-atom simulations. Free energy landscapes derived from umbrella sampling simulations agree well with recent experimental and simulation results. Our simulations reveal the atomistic details of the interactions between nucleosomes in solution and can be used for constructing the coarse-grained model for chromatin in a bottom-up manner.

Array-based focusing of therapeutic ultrasound to the spinal canal

The development of clinical-scale technology for non-invasively focusing to the spinal cord has the potential to enable the translation of novel treatments, such as enhanced drug delivery via ultrasound modification of the blood-spinal cord barrier. This talk will present recent simulation and experimental results evaluating array-based focusing to the human spinal canal with non-invasive aberration correction.

The evolution of the galaxy stellar-mass function over the last 12 billion years from a combination of ground-based and HST surveys

ABSTRACT We present a new determination of the galaxy stellar-mass function (GSMF) over the redshift interval 0.25 ≤ z ≤ 3.75, derived from a combination of ground-based and Hubble Space Telescope (HST) imaging surveys. Based on a near-IR-selected galaxy sample selected over a raw survey area of 3 deg2 and spanning ≥4 dex in stellar mass, we fit the GSMF with both single and double Schechter functions, carefully accounting for Eddington bias to derive both observed and intrinsic parameter values. We find that a double Schechter function is a better fit to the GSMF at all redshifts, although the single and double Schechter function fits are statistically indistinguishable by z = 3.25. We find no evidence for significant evolution in M⋆, with the intrinsic value consistent with $\log _{10}(M^{\star }/\hbox{$\rm \, M_{\odot }$})=10.55\pm {0.1}$ over the full redshift range. Overall, our determination of the GSMF is in good agreement with recent simulation results, although differences persist at the highest stellar masses. Splitting our sample according to location on the UVJ plane, we find that the star-forming GSMF can be adequately described by a single Schechter function over the full redshift range, and has not evolved significantly since z ≃ 2.5. In contrast, both the normalization and the functional form of the passive GSMF evolve dramatically with redshift, switching from a single to a double Schechter function at z ≤ 1.5. As a result, we find that while passive galaxies dominate the integrated stellar-mass density at z ≤ 0.75, they only contribute ≲10 per cent by z ≃ 3. Finally, we provide a simple parametrization that provides an accurate estimate of the GSMF, both observed and intrinsic, at any redshift within the range 0 ≤ z ≤ 4.