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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Ab initio property predictions of quinary solid solutions using small binary cells

The Set of Small Ordered Structures (SSOS) approach is an ab initio technique for modelling random solid solutions in which many small structures are averaged so that their correlation functions match those of a desired composition. SSOS has been shown to be effective in reducing the cost of density functional theory calculations relative to other well-known techniques such as cluster expansions and special quasirandom structures for modelling solid solutions. Here in this work, we demonstrate that SSOS’s can be constructed using cells with only a subset of elements while still accurately modelling multi-component systems. Specifically, we show that small binary cells can effectively model two quinary high entropy alloys – NbTaTiHfZr and MoNbTaVW – accurately capturing properties such as formation energy, lattice parameters, elastic constants, and root-mean-square atomic displacements. Overall, this insight is useful for those looking to construct databases of such small structures for predicting the properties of multi-component solid solutions, as it greatly decreases the number of structures that needs to be considered.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Efficient Ab initio Modeling of Random Multicomponent Alloys

Here, we present in this Letter a novel small set of ordered structures (SSOS) method that allows extremely efficient ab initio modeling of random multi-component alloys. Using inverse II-III spinel oxides and equiatomic quinary bcc (so-called high entropy) alloys as examples, we also demonstrate that a SSOS can achieve the same accuracy as a large supercell or a well-converged cluster expansion, but with significantly reduced computational cost. In particular, because of this efficiency, a large number of quinary alloy compositions can be quickly screened, leading to the identification of several new possible high entropy alloy chemistries. Furthermore, the SSOS method developed here can be broadly useful for the rapid computational design of multi-component materials, especially those with a large number of alloying elements, a challenging problem for other approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Local lattice distortions and magnetic properties of CdCr{sub 2}Se{sub 4−x}S{sub x}

Interplay between structural disorder and magnetic interaction is investigated here for a multiferroic candidate material, CdCr{sub 2}Se{sub 4}. Ferromagnetic order in CdCr{sub 2}Se{sub 4} sets in below T{sub C} ∼ 130 K as a result of competition between the direct Cr-Cr spin coupling and the near neighbour Cr-Se-Cr exchange interactions. Hence, a small change in the crystal structure is expected to drastically affect its magnetic order. In this report, local lattice distortions within the overall cubic symmetry were brought about by replacing a small percentage of Se by isovalent S. Detailed crystal structure study using EXAFS and Raman Spectroscopy reflects the presence of local distortions within the overall cubic symmetry. Contrary to the expectation, magnetic properties of the substituted compositions do not show any drastic changes. Though, a signature of spin-phonon coupling is present across the magnetic ordering temperature. No structural phase transition occurs within the investigated temperature range of 80–300 K.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of “low-cost” electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods and reach that of triple-zeta AO basis set second-order perturbation theory (MP2/TZ) level at a tiny fraction of computational effort. Periodic calculations conducted for molecular crystals to test structures (including cell volumes) and sublimation enthalpies indicate very good accuracy competitive to computationally more involved plane-wave based calculations. PBEh-3c can be applied routinely to several hundreds of atoms on a single processor and it is suggested as a robust “high-speed” computational tool in theoretical chemistry and physics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Spectral neighbor analysis method for automated generation of quantum-accurate interatomic potentials

We present a new interatomic potential for solids and liquids called Spectral Neighbor Analysis Potential (SNAP). The SNAP potential has a very general form and uses machine-learning techniques to reproduce the energies, forces, and stress tensors of a large set of small configurations of atoms, which are obtained using high-accuracy quantum electronic structure (QM) calculations. The local environment of each atom is characterized by a set of bispectrum components of the local neighbor density projected onto a basis of hyperspherical harmonics in four dimensions. The bispectrum components are the same bond-orientational order parameters employed by the GAP potential [1]. The SNAP potential, unlike GAP, assumes a linear relationship between atom energy and bispectrum components. The linear SNAP coefficients are determined using weighted least-squares linear regression against the full QM training set. This allows the SNAP potential to be fit in a robust, automated manner to large QM data sets using many bispectrum components. The calculation of the bispectrum components and the SNAP potential are implemented in the LAMMPS parallel molecular dynamics code. We demonstrate that a previously unnoticed symmetry property can be exploited to reduce the computational cost of the force calculations by more than one order of magnitude. We present results for a SNAP potential for tantalum, showing that it accurately reproduces a range of commonly calculated properties of both the crystalline solid and the liquid phases. In addition, unlike simpler existing potentials, SNAP correctly predicts the energy barrier for screw dislocation migration in BCC tantalum.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

High-resolution structure of the Influenza A virus PB2cap binding domain illuminates the changes induced by ligand binding

In the face of increasing drug resistance and the rapidly increasing necessity for practicality in clinical settings, drugs targeting different viral proteins are needed in order to control influenza A and B. A small molecule that tenaciously adheres to the PB2cap binding domain, part of the heterotrimeric RNA polymerase machinery of influenza A virus and influenza B virus , is a promising drug candidate. Understanding the anatomic behavior of PB2cap upon ligand binding will aid in the development of a more robust inhibitor. In this report, the anatomic behavior of the influenza A virus PB2cap domain is established by solving the crystal structure of native influenza A virus PB2cap at 1.52 Å resolution. By comparing it with the ligand-bound structure, the dissociation and rotation of the ligand-binding domain in PB2cap from the C-terminal domain is identified. This domain movement is present in many PB2cap structures, suggesting its functional relevance for polymerase activity.

Constantinides, Amanda (ORCID:000000016470606X)↗
DOE OSTI2015

Proton structure functions at small x

Proton structure functions are measured in electron-proton collision through inelastic scattering of virtual photons with virtuality Q on protons; x denotes the momentum fraction carried by the struck parton. Proton structure functions are currently described with excellent accuracy in terms of scale dependent parton distribution functions, defined in terms of collinear factorization and DGLAP evolution in Q. With decreasing x however, parton densities increase and are ultimately expected to saturate. In this regime DGLAP evolution will finally break down and non-linear evolution equations w.r.t x are expected to take over. In the first part of the talk we present recent result on an implementation of physical DGLAP evolution. Unlike the conventional description in terms of parton distribution functions, the former describes directly the Q dependence of the measured structure functions. It is therefore physical insensitive to factorization scheme and scale ambiguities. It therefore provides a more stringent test of DGLAP evolution and eases the manifestation of (non-linear) small x effects. It however requires a precise measurement of both structure functions F 2 and F L , which will be only possible at future facilities, such as an Electron Ion Collider. In the second part we present a recent analysis of the small x region of the combined HERA data on the structure function F 2 . We demonstrate that (linear) next-to-leading order BFKL evolution describes the effective Pomeron intercept, determined from the combined HERA data, once a resummation of collinear enhanced terms is included and the renormalization scale is fixed using the BLM optimal scale setting procedure. We also provide a detailed description of the Q and x dependence of the full structure functions F 2 in the small x region, as measured at HERA. As a result, predictions for the structure function F L are found to be in agreement with the existing HERA data.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

MO-F-CAMPUS-T-05: Correct Or Not to Correct for Rotational Patient Set-Up Errors in Stereotactic Radiosurgery

Purpose: To quantify the effect of patient rotation in stereotactic radiation therapy and establish a threshold where rotational patient set-up errors have a significant impact on target coverage. Methods: To simulate rotational patient set-up errors, a Matlab code was created to rotate the patient dose distribution around the treatment isocentre, located centrally in the lesion, while keeping the structure contours in the original locations on the CT and MRI. Rotations of 1°, 3°, and 5° for each of the pitch, roll, and yaw, as well as simultaneous rotations of 1°, 3°, and 5° around all three axes were applied to two types of brain lesions: brain metastasis and acoustic neuroma. In order to analyze multiple tumour shapes, these plans included small spherical (metastasis), elliptical (acoustic neuroma), and large irregular (metastasis) tumour structures. Dose-volume histograms and planning target volumes were compared between the planned patient positions and those with simulated rotational set-up errors. The RTOG conformity index for patient rotation was also investigated. Results: Examining the tumour volumes that received 80% of the prescription dose in the planned and rotated patient positions showed decreases in prescription dose coverage of up to 2.3%. Conformity indices for treatments with simulated rotational errors showed decreases of up to 3% compared to the original plan. For irregular lesions, degradation of 1% of the target coverage can be seen for rotations as low as 3°. Conclusions: This data shows that for elliptical or spherical targets, rotational patient set-up errors less than 3° around any or all axes do not have a significant impact on the dose delivered to the target volume or the conformity index of the plan. However the same rotational errors would have an impact on plans for irregular tumours.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2011

Evolution of symmetric reconnection layer in the presence of parallel shear flow

The development of the structure of symmetric reconnection layer in the presence of a shear flow parallel to the antiparallel magnetic field component is studied by using a set of one-dimensional (1D) magnetohydrodynamic (MHD) equations. The Riemann problem is simulated through a second-order conservative TVD (total variation diminishing) scheme, in conjunction with Roe's averages for the Riemann problem. The simulation results indicate that besides the MHD shocks and expansion waves, there exist some new small-scale structures in the reconnection layer. For the case of zero initial guide magnetic field (i.e., B{sub y0} = 0), a pair of intermediate shock and slow shock (SS) is formed in the presence of the parallel shear flow. The critical velocity of initial shear flow V{sub zc} is just the Alfven velocity in the inflow region. As V{sub z{infinity}} increases to the value larger than V{sub zc}, a new slow expansion wave appears in the position of SS in the case V{sub z{infinity}} < V{sub zc}, and one of the current densities drops to zero. As plasma {beta} increases, the out-flow region is widened. For B{sub y0} {ne} 0, a pair of SSs and an additional pair of time-dependent intermediate shocks (TDISs) are found to be present. Similar to the case of B{sub y0} = 0, there exists a critical velocity of initial shear flow V{sub zc}. The value of V{sub zc} is, however, smaller than the Alfven velocity of the inflow region. As plasma {beta} increases, the velocities of SS and TDIS increase, and the out-flow region is widened. However, the velocity of downstream SS increases even faster, making the distance between SS and TDIS smaller. Consequently, the interaction between SS and TDIS in the case of high plasma {beta} influences the property of direction rotation of magnetic field across TDIS. Thereby, a wedge in the hodogram of tangential magnetic field comes into being. When {beta}{yields}{infinity}, TDISs disappear and the guide magnetic field becomes constant.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Effect of Methyl Groups on Formation of Ordered or Layered Graphitic Materials from Aromatic Molecules

Abstract Developing functionally complex carbon materials from small aromatic molecules requires an understanding of how the chemistry and structure of its constituent molecules evolve and crosslink, to achieve a tailorable set of functional properties. Here, molecular dynamics (MD) simulations are used to isolate the effect of methyl groups on condensation reactions during the oxidative process and evaluate the impact on elastic modulus by considering three monodisperse pyrene‐based systems with increasing methyl group fraction. A parameter to quantify the reaction progression is designed by computing the number of new covalent bonds formed. Utilizing the previously developed MD framework, it is found that increasing methylation leads to an almost doubling of bond formation, a larger fraction of the new bonds oriented in the direction of tensile stress, and a higher basal plane alignment of the precursor molecules along the direction of tensile stress, resulting in enhanced tensile modulus. Additionally, via experiments, it is demonstrated that precursors with a higher fraction of methyl groups result in a higher alignment of molecules. Moreover, increased methylation results in the lower spread of single molecule alignment which may lead to smaller variations in tensile modulus and more consistent properties in carbon materials derived from methyl‐rich precursors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

How to generate a significant effectivetemperature for cold dark matter,from first principles

I show how to reintroduce velocity dispersion into perturbation theory (PT) calculations of structure in the Universe, i.e., how to go beyond the pressureless fluid approximation, starting from first principles. This addresses a possible deficiency in uses of PT to compute clustering on the weakly non-linear scales that will be critical for probing dark energy. Specifically, I show how to derive a non-negligible value for the (initially tiny) velocity dispersion of dark matter particles, <{delta}{nu}{sup 2}>, where {delta}{nu} is the deviation of particle velocities from the local bulk flow. The calculation is essentially a renormalization of the homogeneous (zero order) dispersion by fluctuations 1st order in the initial power spectrum. For power law power spectra with n > -3, the small-scale fluctuations diverge and significant dispersion can be generated from an arbitrarily small starting value - the dispersion level is set by an equilibrium between fluctuations generating more dispersion and dispersion suppressing fluctuations. For an n = -1.4 power law normalized to match the present non-linear scale, the dispersion would be {approx} 100 km s{sup -1}. This n corresponds roughly to the slope on the non-linear scale in the real {Lambda}CDM Universe, but {Lambda}CDM contains much less initial small-scale power - not enough to bootstrap the small starting dispersion up to a significant value within linear theory (viewed very broadly, structure formation has actually taken place rather suddenly and recently, in spite of the usual 'hierarchical' description). The next order PT calculation drives the {Lambda}CDM dispersion up into balance with growing structure, and should eventually account for dispersion effects seen recently in simulations (I have not yet carried out that calculation).

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

A coupled discontinuous Galerkin-Finite Volume framework for solving gas dynamics over embedded geometries

Herein, we present a computational framework for solving the equations of inviscid gas dynamics using structured grids with embedded geometries. The novelty of the proposed approach is the use of high-order discontinuous Galerkin (dG) schemes and a shock-capturing Finite Volume (FV) scheme coupled via an hp adaptive mesh refinement (hp-AMR) strategy that offers high-order accurate resolution of the embedded geometries. The hp-AMR strategy is based on a multi-level block-structured domain partition in which each level is represented by block-structured Cartesian grids and the embedded geometry is represented implicitly by a level set function. The intersection of the embedded geometry with the grids produces the implicitly-defined mesh that consists of a collection of regular rectangular cells plus a relatively small number of irregular curved elements in the vicinity of the embedded boundaries. High-order quadrature rules for implicitly-defined domains enable high-order accuracy resolution of the curved elements with a cell-merging strategy to address the small-cell problem. The hp-AMR algorithm treats the system with a second-order finite volume scheme at the finest level to dynamically track the evolution of solution discontinuities while using dG schemes at coarser levels to provide high-order accuracy in smooth regions of the flow. On the dG levels, the methodology supports different orders of basis functions on different levels. The space-discretized governing equations are then advanced explicitly in time using high-order Runge-Kutta algorithms. Numerical tests are presented for two-dimensional and three-dimensional problems involving an ideal gas. The results are compared with both analytical solutions and experimental observations and demonstrate that the framework provides high-order accuracy for smooth flows and accurately captures solution discontinuities.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Method and apparatus for recirculation with control of synchrotron radiation

A method for controlling beam quality degradation from ISR and CSR and stabilizing the microbunching instability (.mu.BI) in a high brightness electron beam. The method includes providing a super-periodic second order achromat line with each super period being individually linearly achromatic and isochronous, setting individual superperiod tunes to rational fractions of an integer (such as 4.sup.th or 6.sup.th integers), setting individual bend angles to be as small as practical to reduce driving terms due to dispersion and dispersive angle, and setting bend radii as large enough to suppress ISR but not negatively affect the radial dependence of CSR. The method includes setting the structure of the individual superperiods to minimize bend plane beam envelope values in the dipoles to reduce betatron response to a CSR event at a dispersed location, increasing beam angular divergence, and creating dispersion nodes in the dipoles to similarly reduce response to CSR events, and limit R.sub.56 modulation in order to mitigate .mu.BI.

42 ENGINEERING↗
DOE OSTI2013

Toward the Theory of Turbulence in Magnetized Plasmas (Final report)

The goal of the project was to develop a theory of turbulence in magnetized plasmas at large scales, that is, scales larger than the characteristic plasma microscales (ion gyroscale, ion inertial scale, etc.). Collisions of counter-propagating Alfven packets govern the turbulent cascade of energy toward small scales. It has been established that such an energy cascade is intrinsically anisotropic, in that it predominantly supplies energy to the modes with mostly field-perpendicular wave numbers. The resulting energy spectrum of MHD turbulence, and the structure of the fluctuations were studied both analytically and numerically. A new parallel numerical code was developed for simulating reduced MHD equations driven by an external force. The numerical setting was proposed, where the spectral properties of the force could be varied in order to simulate either strong or weak turbulent regimes. It has been found both analytically and numerically that weak MHD turbulence spontaneously generates a “condensate”, that is, concentration of magnetic and kinetic energy at small k ∥ . A related topic that was addressed in the project is turbulent dynamo action, that is, generation of magnetic field in a turbulent flow. We were specifically concentrated on the generation of large-scale magnetic field compared to the scales of the turbulent velocity field. We investigate magnetic field amplification in a turbulent velocity field with nonzero helicity, in the framework of the kinematic Kazantsev-Kraichnan model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2011

Formation of sheet plumes, current coils, and helical magnetic fields in a spherical magnetohydrodynamic dynamo

Aiming at understanding of magnetic field generation process in rapidly rotating stars and planets represented by the Earth, computer simulations of magnetohydrodynamic (MHD) dynamo were performed in a rotating spherical shell geometry. Thermal convection and dynamo process with Ekman number of the order of 10{sup -7} were studied. New structures of convection motion, dynamo-generated electrical current, and magnetic field are found. The flow is organized as a set of thin, sheet-like plumes. The current is made of small-scale coil structure with magnetic flux tubes within each of the coil. These flux tubes are connected each other to form a large scale helical magnetic field structure.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Fast and anisotropic flexibility-rigidity index for protein flexibility and fluctuation analysis

Protein structural fluctuation, typically measured by Debye-Waller factors, or B-factors, is a manifestation of protein flexibility, which strongly correlates to protein function. The flexibility-rigidity index (FRI) is a newly proposed method for the construction of atomic rigidity functions required in the theory of continuum elasticity with atomic rigidity, which is a new multiscale formalism for describing excessively large biomolecular systems. The FRI method analyzes protein rigidity and flexibility and is capable of predicting protein B-factors without resorting to matrix diagonalization. A fundamental assumption used in the FRI is that protein structures are uniquely determined by various internal and external interactions, while the protein functions, such as stability and flexibility, are solely determined by the structure. As such, one can predict protein flexibility without resorting to the protein interaction Hamiltonian. Consequently, bypassing the matrix diagonalization, the original FRI has a computational complexity of O(N{sup 2}). This work introduces a fast FRI (fFRI) algorithm for the flexibility analysis of large macromolecules. The proposed fFRI further reduces the computational complexity to O(N). Additionally, we propose anisotropic FRI (aFRI) algorithms for the analysis of protein collective dynamics. The aFRI algorithms permit adaptive Hessian matrices, from a completely global 3N × 3N matrix to completely local 3 × 3 matrices. These 3 × 3 matrices, despite being calculated locally, also contain non-local correlation information. Eigenvectors obtained from the proposed aFRI algorithms are able to demonstrate collective motions. Moreover, we investigate the performance of FRI by employing four families of radial basis correlation functions. Both parameter optimized and parameter-free FRI methods are explored. Furthermore, we compare the accuracy and efficiency of FRI with some established approaches to flexibility analysis, namely, normal mode analysis and Gaussian network model (GNM). The accuracy of the FRI method is tested using four sets of proteins, three sets of relatively small-, medium-, and large-sized structures and an extended set of 365 proteins. A fifth set of proteins is used to compare the efficiency of the FRI, fFRI, aFRI, and GNM methods. Intensive validation and comparison indicate that the FRI, particularly the fFRI, is orders of magnitude more efficient and about 10% more accurate overall than some of the most popular methods in the field. The proposed fFRI is able to predict B-factors for α-carbons of the HIV virus capsid (313 236 residues) in less than 30 seconds on a single processor using only one core. Finally, we demonstrate the application of FRI and aFRI to protein domain analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗