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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 145 records · Page 8
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DOE OSTI2024

Matter power spectra in modified gravity: a comparative study of approximations and N -body simulations

ABSTRACT Testing gravity and the concordance model of cosmology, $\Lambda$CDM, at large scales is a key goal of this decade’s largest galaxy surveys. Here we present a comparative study of dark matter power spectrum predictions from different numerical codes in the context of three popular theories of gravity that induce scale-independent modifications to the linear growth of structure: nDGP, Cubic Galileon, and K-mouflage. In particular, we compare the predictions from N-body simulations solving the full scalar field equation, two N-body codes with approximate time integration schemes, a parametrized modified N-body implementation, and the analytic halo model reaction approach. We find the modification to the $\Lambda$CDM spectrum is in 2 per cent agreement at $z\le 1$ and $k\le 1~h\,{\rm Mpc}^{-1}$ over all gravitational models and codes, in accordance with many previous studies, indicating these modelling approaches are robust enough to be used in forthcoming survey analyses under appropriate scale cuts. We further make public the new code implementations presented, specifically the halo model reaction K-mouflage implementation and the relativistic Cubic Galileon implementation.

Bose, B. (ORCID:0000000319658614)↗
DOE OSTI2024

Inclusive and differential cross-section measurements of $ t\overline{t}Z$ production in pp collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector, including EFT and spin-correlation interpretations

Measurements of both the inclusive and differential production cross sections of a top-quark-top-antiquark pair in association with a Z boson ($t\overline{t}Z$) are presented. Final states with two, three or four isolated leptons (electrons or muons) are targeted. The measurements use the data recorded by the ATLAS detector in pp collisions at $\sqrt{s}$ = 13 TeV at the Large Hadron Collider during the years 2015–2018, corresponding to an integrated luminosity of 140 fb -1 . The inclusive cross section is measured to be ${\sigma}_{t\overline{t}Z}$ = 0.86 ± 0.04 (stat.) ± 0.04 (syst.) pb and found to be in agreement with the most advanced Standard Model predictions. The differential measurements are presented as a function of a number of observables that probe the kinematics of the $t\overline{t}Z$ system. Both the absolute and normalised differential cross-section measurements are performed at particle level and parton level for specific fiducial volumes, and are compared with NLO+NNLL theoretical predictions. The results are interpreted in the framework of Standard Model effective field theory and used to set limits on a large number of dimension-6 operators involving the top quark. The first measurement of spin correlations in $t\overline{t}Z$ events is presented: the results are in agreement with the Standard Model expectations, and the null hypothesis of no spin correlations is disfavoured with a significance of 1.8 standard deviations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Delocalization error poisons the density-functional many-body expansion

The many-body expansion is a fragment-based approach to large-scale quantum chemistry that partitions a single monolithic calculation into manageable subsystems. This technique is increasingly being used as a basis for fitting classical force fields to electronic structure data, especially for water and aqueous ions, and for machine learning. Here, we show that the many-body expansion based on semilocal density functional theory affords wild oscillations and runaway error accumulation for ion–water interactions, typified by F − (H 2 O) N with N ≳ 15. We attribute these oscillations to self-interaction error in the density-functional approximation. The effect is minor or negligible in small water clusters, explaining why it has not been noticed previously, but grows to catastrophic proportion in clusters that are only moderately larger. This behavior can be counteracted with hybrid functionals but only if the fraction of exact exchange is ≳50%, whereas modern meta-generalized gradient approximations including ωB97X-V, SCAN, and SCAN0 are insufficient to eliminate divergent behavior. Other mitigation strategies including counterpoise correction, density correction (i.e., exchange–correlation functionals evaluated atop Hartree–Fock densities), and dielectric continuum boundary conditions do little to curtail the problematic oscillations. In contrast, energy-based screening to cull unimportant subsystems can successfully forestall divergent behavior. These results suggest that extreme caution is warranted when the many-body expansion is combined with density functional theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Overview of recent experimental results on the EAST Tokamak

Since the last IAEA-FEC in 2021, significant progress on the development of long pulse steady state scenario and its related key physics and technologies have been achieved, including the reproducible 403 s long-pulse steady-state H-mode plasma with pure radio frequency (RF) power heating. A thousand-second time scale (~1056 s) fully non-inductive plasma with high injected energy up to 1.73 GJ has also been achieved. The EAST operational regime of high β P has been significantly extended (H 98y2 > 1.3, β P ~ 4.0, β N ~ 2.4 and n e /n GW ~ 1.0) using RF and neutral beam injection (NBI). The full edge localized mode suppression using the n = 4 resonant magnetic perturbations has been achieved in ITER-like standard type-I ELMy H-mode plasmas with q 95 ≈ 3.1 on EAST, extrapolating favorably to the ITER baseline scenario. The sustained large ELM control and stable partial detachment have been achieved with Ne seeding. The underlying physics of plasma-beta effect for error field penetration, where toroidal effect dominates, is disclosed by comparing the results in cylindrical theory and MARS-Q simulation in EAST. Breakdown and plasma initiation at low toroidal electric fields (<0.3 V m -1 ) with EC pre-ionization is developed. A beneficial role on the lower hybrid wave injection to control the tungsten concentration in the NBI discharge is observed for the first time in EAST suggesting a potential way toward steady-state H-mode NBI operation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Alleviating prior dependencies for DESI DR1 clustering fits through reparameterization

Bayesian analyses of the full-shape clustering of Dark Energy Spectroscopic Instrument (DESI) Data Release 1 (DR1) exhibit prior-volume projection effects, whereby weakly constrained nuisance parameters of the Effective Field Theory of Large Scale Structure (EFTofLSS) shift marginalized cosmological posteriors away from the posterior maximum. We reanalyze DESI DR1 power spectrum multipoles using two complementary mitigation strategies: (i) nonlinear orthogonalization to decorrelate nuisance and cosmological parameter priors, and (ii) a fully reparameterization-invariant Jeffreys prior over all EFTofLSS coefficients, evaluated on-the-fly via closed-form Jacobians. Including data from DESI, Big-Bang Nuclesynthesis and a constraint on $n_{\mathrm{s}}$, baseline priors lead to multi-$σ$ projection in the Hubble parameter $H_{0}$ and dark energy equation of state parameters $w_{0}$ and $w_{a}$; the Jeffreys prior successfully recenters these posteriors to enclose the maximum a posteriori estimate within the 68% credible regions, demonstrating clear mitigation of projection effects for these late-time expansion parameters. A hybrid Jeffreys+baseline-Gaussian configuration controls residual over-broad tails in the physical cold dark matter density $ω_{\mathrm{c}}$ while preserving the volume correction, and is our favoured approach. We compare the credible intervals derived using our methodology to those obtained using Halo Occupation Distribution (HOD)-informed priors and to confidence intervals derived using frequentist profile likelihood analyses, finding agreement in both central values and degeneracy directions in the $w_{0}$--$w_{a}$ plane. This demonstrates that, once projection effects are properly controlled, we can make robust inferences about the late-time cosmological expansion independent of the statistical framework adopted.

Bonici, M. [Waterloo U.; Perimeter Inst. Theor. Ph↗
DOE OSTI2023

Fundamental aspects of Spacetime and Quantum Fields

The proposal contained two goals: firstly, placing fundamental bound on thermalization in Quantum Field Theories (QFTs) and, secondly, developing our understanding of emergent spacetime from matrices through concrete models. Since the previous reporting period, in collaboration with Sean Hartnoll we have continued our study of entanglement edge modes in matrix quantum mechanics (MQM). This has resulted in two papers. The first applies our construction for the Matrix Quantum Hall system first to fuzzy sphere states known to correspond to stringy M2-branes in MQM. Entanglement in these states using machine learning methods have also been studied by Sean Hartnoll and Xizhi Han in previous work done under this grant. Our construction builds on this work, and further demonstrates how area laws on fuzzy geometries emerge from strongly coupled systems. The second paper generalizes this construction to all noncommutative geometries with curvature much larger than the noncommutativity parameter. We demonstrate that despite UV/IR mixing effects, the structure of entanglement edge mode irreducible representations is determined by the boundary area of subsystems. On manifolds without global symmetries, we have demonstrated that nonlocal effects inherent to noncommutative geometries resum into a change of frame of the metric structure, similar to the change from string frame to Einstein frame for entanglement entropies calculated in string theory. These advancements lay the groundwork for future progress in the understanding of emergent geometry from large-N theories. Using these techniques, we are currently working on applying our methods to noncom mutative geometries whose construction is not so well understood, such as the fuzzy 5-sphere. Despite their opacity these objects are quite important, as string physics in the bulk of holographic systems bears many features of noncommutative geometry. We have also laid the groundwork of applying our methods to tensor networks, one of the most powerful models for understanding how geometry emerges from entanglement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Structure-property correlations and scaling in the magnetic and magnetocaloric properties of GdCrO 3 particles

The structure, magnetic, and magnetocaloric (MC) properties of orthorhombic nanocrystalline GdCrO 3 with six particle sizes: < d > = 87, 103, 145, 224, 318, and 352 nm are reported. The particle size was tailored by annealing under different temperatures and estimated by scanning electron microscopy. With increase in < d >, Goldschmidt tolerance factor t, orthorhombic strain s, and out-of-plane Cr–O 1 –Cr bond angle first decrease, reaching minimum values for < d > = 224 nm, and then increase for sample with < d > = 318 nm and 352 nm, thus showing a V-shaped variation. Temperature dependence of the magnetization (M) reveals an antiferromagnetic transition at ${T}_{\text{N}}^{\text{Cr}}\sim 168$ K for < d > ≥ 224 nm and ${T}_{\text{N}}^{\text{Cr}}\sim 167$ K for < d > < 224 nm and an essentially d-independent spin-reorientation at T SR = 9 K. M measured at 5 K and 7 T first increases with increase in < d >, reaching maximum value for sample with < d > = 224 nm, and then decreases for samples with < d > = 318 nm and 352 nm, showing an inverted-V variation with < d >. Similar < d >-dependence is observed for the magnetic entropy change (MEC) and relative cooling power (RCP) showing a close relationship between the structural and magnetic properties of GdCrO 3 nanoparticles investigated here. The 224 nm sample with the minimum values of t, s, and Cr–O 1 –Cr bond angle exhibits the maximum value of MEC (–ΔS) = 37.8 J kg –1 K –1 at 5 K under a field variation (ΔH) of 7 T and its large estimated RCP of 623.6 J Kg –1 is comparable with those of typical MC materials. Both (–ΔS) and RCP are shown to scale with the saturation magnetization MS, suggesting that MS is the crucial factor controlling their magnitudes. Assuming (–ΔS) ~ (ΔH) n , the temperature dependence of n for the six samples are determined, n varying between 1.3 at 5 K to n = 2.2 at 130 K in line with its expected magnitudes based on mean-field theory. Furthermore, these results on structure-property correlations and scaling in GdCrO 3 suggest that its MC properties are tunable for potential low-temperature magnetic refrigeration applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Electronic structures, charge transfer, and charge order in twisted transition metal dichalcogenide bilayers

Moiré superlattices of transition metal dichalcogenide (TMD) bilayers have been shown to host correlated electronic states, which arise from the interplay of long wavelength moiré potential and long-range Coulomb interaction. Here, we theoretically investigate structural relaxation and single-particle electronic structure of twisted TMD homobilayer. From the large-scale density functional theory calculation and continuum model with layer degrees of freedom, we find that the out-of-plane gating field creates a tunable charge transfer gap at the Dirac point between the first and second moiré valence bands. We further study the charge orders at the fractional band fillings. In the flat band limit, we find from Monte Carlo simulations a series of charge-ordered insulating states at various fillings $n = \frac{1}{4}, \frac{1}{3}, \frac{1}{2}, \frac{2}{3}, 1$. Further, we predict that gating field induces a phase transition between different electron crystals at fixed filling $n = \frac{1}{2}$ or $\frac{2}{3}$. At half-filling $\textit{n} = 1$, the ground state is a Mott insulator with electronically driven ferroelectricity. This work demonstrates that TMD homobilayer provides a powerful platform for the investigation of tunable charge transfer insulator and charge orders.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Orbit averaging coherent states: holographic three-point functions of AdS giant gravitons

We study correlation functions of two AdS giant gravitons in AdS 5 × S 5 and a BPS supergravity mode using holography. In the gauge theory these are described by BPS correlators of Schur polynomials of fully-symmetric representations and a single trace operator. We find full agreement between the semiclassical gravity and gauge theory computations at large N, for both diagonal and off-diagonal structure constants. Our analysis in $\mathcal{N}$ = 4 SYM provides a simpler derivation to the results in the literature, and it can be readily generalized to operators describing bound states of AdS giant gravitons as well as bubbling geometries.

1/N Expansion↗
DOE OSTI2021

Modeling iterative reconstruction and displacement field in the large scale structure

The next generation of galaxy surveys like the Dark Energy Spectroscopic Instrument and Euclid will provide datasets orders of magnitude larger than anything available to date. Our ability to model nonlinear effects in late time matter perturbations will be a key to unlock the full potential of these datasets, and the area of initial condition reconstruction is attracting growing attention. Iterative reconstruction developed by Marcel Schmittfull et al. is a technique designed to reconstruct the displacement field from the observed galaxy distribution. The nonlinear displacement field and initial linear density field are highly correlated. Therefore, reconstructing the nonlinear displacement field enables us to extract the primordial cosmological information better than from the late time density field at the level of the two-point statistics. This paper will test to what extent the iterative reconstruction can recover the true displacement field and construct a perturbation theory model for the postreconstructed field. We model the iterative reconstruction process with Lagrangian perturbation theory (LPT) up to third order for dark matter in real space and compare it with N-body simulations. Here we find that the simulated iterative reconstruction does not converge to the nonlinear displacement field, and the discrepancy mainly appears in the shift term, i.e., the term correlated directly with the linear density field. On the contrary, our 3LPT model predicts that the iterative reconstruction should converge to the nonlinear displacement field. We discuss the sources of discrepancy, including numerical noise/artifacts on small scales, and present an ad hoc phenomenological model that improves the agreement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Structure of domain walls in chiral spin liquids

The chiral spin liquid is a canonical state of quantum spins combining topological and symmetry-breaking order, and possible experimental realizations have attracted growing interest. We examine the physics at interfaces between chiral spin liquid domains of opposite chirality. We show that a self-consistent mean-field description of spinons remains possible in the vicinity of a domain wall and use this to formulate a Ginzburg–Landau theory of the domain wall. The bulk of a chiral spin liquid contains gapped spinon excitations and gauge fluctuations, set by a finite spinon mass and a nonzero spinon Chern number. A third class of excitations consists of amplitude fluctuations of the spinon hoppings, which admit a geometric interpretation in terms of effective vielbein fields. These fluctuations are usually neglected because they are irrelevant for a homogeneous chiral spin liquid and are suppressed in standard large- N treatments. Going beyond the purely topological Chern–Simons limit, we incorporate these fluctuations into an effective field theoretic framework and show that they generate momentum-dependent corrections, including Chern–Simons-like linear terms and higher-order contributions, beyond the universal topological limit. We then analyze nontopological properties, including domain wall tension and edge velocity, and explain how they modify observables relative to the uniform case. These results connect measurable, nonuniversal quantities such as domain wall width, domain wall tension, and edge velocity to microscopic parameters and provide concrete targets for experiments.

domain walls↗
DOE OSTI2020

On the effective theory of neutrino-electron and neutrino-quark interactions

We determine the four Fermi effective theory of neutrino interactions within the Standard Model including one-loop electroweak radiative corrections, in combination with the measured muon lifetime and precision electroweak data. Including two-loop matching and three-loop running corrections, we determine lepton coefficients accounting for all large logarithms through relative order $\cal{O}(\alpha \alpha_s)$ and quark coefficients accounting for all large logarithms through ${\cal{O}}(\alpha)$. We present four-fermion coefficients valid in $n_f=3$ and $n_f=4$ flavor quark theories, as well as in the extreme low-energy limit. We relate the coefficients in this limit to neutrino charge radii governing matter effects via forward neutrino scattering on charged particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Lifting of superconformal descendants in the D1-D5 CFT

We consider D1-D5-P states in the untwisted sector of the D1-D5 orbifold CFT where we excite one copy of the seed CFT with a left-moving superconformal descendant. When the theory is deformed away from this region of moduli space these states can ‘lift’, despite being BPS at the orbifold point. For descendants formed from the supersymmetry $^{Gα}_{Å,–s}$ and R-symmetry $^{Ja}_{–n}$ current modes we obtain explicit results for the expectation value of the lifts for various subfamilies of states at second order in the deformation parameter. A smooth ~ √h behaviour is observed in the lifts of these subfamilies for large dimensions. Using covering space Ward identities we then find a compact expression for the lift of the above $^{Ja}_{–n}$ descendant states valid for arbitrary dimensions. In the large-dimension limit this lift scales as ~ √h, strengthening the conjecture that this is a universal property of the lift of D1-D5-P states. We observe that the lift is not simply a function of the total dimension, but depends on how the descendant level is partitioned amongst modes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Estimate of pre-thermal quench non-thermal electron density profile during Ar pellet shutdowns of low-density target plasmas in DIII-D

The radial density profile of pre-thermal quench (pre-TQ) early-time runaway electrons (REs) is estimated by combining electron cyclotron emission (ECE) and soft x-ray (SXR) data during rapid shutdown of low-density (n e ≲ 10 13 cm -3 ) DIII-D target plasmas with cryogenic argon pellet injection. This technique is limited in these experiments to the pre-TQ phase and quickly loses validity during the TQ. Two different cases are studied: a high (10 keV) temperature target and a lower (4 keV) temperature target. The results indicate that early-time, low-energy (~10 keV) REs form ahead of the argon pellet as it enters the plasma, affecting the pellet ablation rate; it is hypothesized that this may be caused by rapid cross-field transport of argon ions ahead of the pellet. Fokker-Planck modeling of the two shots suggests that the RE current is quite significant during the pre-TQ phase (up to 50% of the total current). Comparison between modeled pre-TQ RE current and post-TQ RE current inferred from avalanche theory suggests that RE current increases during the high temperature target TQ but decreases during the low temperature target TQ. Here, the uncertainties in this estimate are large; but, if true, this suggests that TQ loss of REs can be larger than previously estimated in DIII-D.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

An acoustic investigation of the near-surface turbulence on Mars

The Perseverance rover is carrying out an original acoustic experiment on Mars: the SuperCam microphone records the spherical acoustic waves generated by laser sparks at distances from 2 m to more than 8 m. These N-shaped acoustic waves scatter from the multiple local heterogeneities of the turbulent atmosphere. Therefore, large and random fluctuations of sound travel time and intensity develop as the waves cross the medium. The variances of the travel times and the scintillation index (normalized variance of the sound intensity) are studied within the mathematical formalism of the propagation of spherical acoustic waves through thermal turbulence to infer statistical properties of the Mars atmospheric temperature fluctuation field. The comparison with the theory is made by simplifying assumptions that do not include wind fluctuations and diffraction effects. Two Earth years (about one Martian year) of observations acquired during the maximum convective period (10:00–14:00 Mars local time) show a good agreement between the dataset and the formalism: the travel time variance diverges from the linear Chernov solution exactly where the density of occurrence of the first caustic reaches its maximum. Moreover, on average, waves travel faster than the mean speed of sound due to a fast path effect, which is also observed on Earth. To account for the distribution of turbulent eddies, several power spectra are tested and the best match to observation is obtained with a generalized von Karman spectrum with a shallower slope than the Kolmogorov cascade, φ(k)∝(1 + k 2 L 2 ) -4/3 . It is associated with an outer scale of turbulence, L, of 11 cm at 2 m above the surface and a standard deviation of 6 K over 9 s for the temperature. These near-surface atmospheric properties are consistent with a weak to moderate wave scattering regime around noon with little saturation. Overall, this study presents an innovative and promising methodology to probe the near-surface atmospheric turbulence on Mars.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Semi-inclusive single-jet production in DIS at next-to-leading order in the Color Glass Condensate

Within the Color Glass Condensate (CGC) effective field theory, we derive the next-to-leading order (NLO) cross-section for the single-jet semi-inclusive cross-section in deep inelastic scattering (DIS) at small x, for both longitudinally and transversely polarized virtual photons. We provide analytic expressions, valid at finite N c and suitable for numerical evaluation, for both the cross-section differential in rapidity and transverse momentum and the cross-section differential in rapidity only. Our NLO formulae demonstrate that the very forward rapidity regime is plagued by large double logarithmic corrections coming from phase space constraints on soft gluons close to the kinematic threshold for jet production. A joint resummation of small-x and threshold logarithms at single logarithmic accuracy is proposed to remedy the instability of the cross-section in this regime. By integrating over the single-jet phase space, we recover known results for the NLO DIS structure functions at small x, previously obtained using the optical theorem.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Large scale structure reconstruction with short-wavelength modes

Large scale density modes are difficult to measure because they are sensitive to systematic observational errors in galaxy surveys, but we can study them indirectly by observing their impact on small scale perturbations. Cosmological perturbation theory predicts that second-order density inhomogeneities are a convolution of a short- and a long-wavelength mode. This arises physically because small scale structures grow at different rates depending on the large scale environment in which they reside. This induces an off-diagonal term in the two-point statistics in Fourier space that we use as the basis for a quadratic estimator for the large scale field. Here, we demonstrate that this quadratic estimator works well on an N-body simulation of size (2.5 h -1 Gpc) 3 . In particular, the quadratic estimator successfully reconstructs the long-wavelength modes using only small-scale information. This opens up novel opportunities to study structure on the largest observable scales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗