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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Anomalous softening of 3D printed elastomeric foam irradiated under compressive strain

Elastomeric foam is an essential component in many industrial and technological settings, primarily as thermal insulators and as positional/mechanical support cushions. In particular, silicone foam is utilized in harsh environments due to exceptional thermal and chemical stability. Under service conditions within certain applications such material gets exposed to a high dosage of gamma radiation, which can permanently alter the material’s structural and mechanical response properties. Most studies on gamma-exposure under inert or oxidative atmosphere indicate hardening of silicone foam, which is attributed to radiation-induced enhancement in chemical cross-linking. Here we report two contrasting effects depending on whether (non-oxidative) radiation exposure is carried out with the foam under zero or finite compressive strain. While in the former case we observe radiation-hardening consistent with previous studies, in the latter case (50% porous foam under 30% uniaxial compression) we see a monotonic decrease in Young’s modulus with increasing dosage, although solvent swelling experiments on the constituent rubber indicate a net increase in cross-link density independent of the state of strain. We quantitatively model all dose-dependent data using the Ogden Hyperfoam strain-energy function within the framework of Tobolsky two-network scheme and attribute the above anomaly to a combined effect of radiation-induced thickness change (compression set) and inherent nonlinearity in the foam’s stress-strain response.

Coarse-grained models↗
DOE OSTI2024

Mapping the nonequilibrium order parameter of a quasi-two dimensional charge density wave system

The driving force of a charge density wave (CDW) transition in quasi-two dimensional systems is still debated, while being crucial in understanding electronic correlation in such materials. Here we use femtosecond time- and angle-resolved photoemission spectroscopy combined with computational methods to investigate the coherent lattice dynamics of a prototypical CDW system. The photo-induced temporal evolution of the periodic lattice distortion associated with the amplitude mode reveals the dynamics of the free energy functional governing the order parameter. Our approach establishes that optically-induced screening rather than CDW melting at the electronic level leads to a transiently modified potential which explains the anharmonic behaviour of the amplitude mode and discloses the structural origin of the symmetry-breaking phase transition.

electronic properties and materials↗
DOE OSTI2012

Morphological transitions in liquid crystal nanodroplets

A continuum theory is utilized to study ordering in liquid crystal nanodroplets. The free energy functional that describes the system is minimized using an Euler–Lagrange approach and an unsymmetric radial basis function method. The equilibrium morphology in nanodroplets is shown to represent a delicate balance between bulk and surface contributions; when the radius of the droplet reaches a critical value, that balance is altered and the droplet undergoes a transition. By controlling the anchoring conditions at the droplet's surface, one can control the radius where the transition occurs and even prepare metastable droplets where small perturbations can trigger a morphological transition. The findings of the theory are shown to be consistent with recent experimental observations on monodisperse nematic liquid crystal nanodroplets.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Cuboidal Liquid Crystal Phases Under Multiaxial Geometrical Frustration.

Cuboidal liquid crystal phases - the so-called blue phases - consist of a network of topological defects arranged into a cubic symmetry. They exhibit striking optical properties, including Bragg reflection in the visible range and fast response times. Confining surfaces can interfere with the packing of such a network, leading to structures that have not been explored before. In this work, a Landau-de Gennes free energy formalism for the tensor alignment field Q is used to investigate the behavior of chiral liquid crystals under non-isotropic confinement. The underlying free energy functional is solved by relying on a Monte Carlo method that facilitates efficient exploration of configuration space. The results of simulations are expressed in terms of phase diagrams as a function of chirality and temperature for three families of spheroids: oblate, spherical, and prolate. Upon deformation, blue phases adapt and transform to accommodate the geometrical constraints, thereby resulting in a wider range of thermal stability. For oblate spheroids, confinement interferes with the development of a full blue phase structure, resulting on a combination of half skyrmions. For prolate spheroids, the blue phases are hybridized and exhibit features of blue phases I and II. More generally, it is shown that mechanical deformation provides an effective means to control, manipulate and stabilize blue phases and cholesterics confined in tactoids.

Palacio-Betancur, Viviana↗
DOE OSTI2021

Directing the far-from-equilibrium assembly of nanoparticles in confined liquid crystals by hydrodynamic fields

The assembly of nematic colloids relies on long-range elastic interactions that can be manipulated through external stimuli. Confinement and the presence of a hydrodynamic field alter the defect structures and the energetic interactions between the particles. Here, the assembly landscape of nanoparticles embedded in a nematic liquid crystal confined in a nanochannel under a pressure-driven flow is determined. The dynamics of the liquid crystal tensor alignment field is determined through a Poisson-Bracket framework, namely the Stark–Lubensky equations, coupled with the zero-Reynolds momentum equations and the liquid crystal Landau-de Gennes free energy functional. A second order semi-implicit time integration and a three-dimensional Galerkin finite element method are used to resolve flow and nematic fields under several conditions. In general, the zero Reynolds flow displaces the defects around the particles in the upstream direction and renders the surface anchoring ineffective when the flow strength dominates over the nematic elasticity. More importantly, the potential of mean force for particle assembly is non-monotonic independent of surface anchoring. Our results show that the confinement length scale determines the repulsion/attraction transition between colloids, while the flow strength modifies the static defect structure surrounding the particles and determines the magnitude of the energetic barrier for successful assembly. In the attractive regime, the particles move at different rates through the nematic until one particle eventually catches up with the other. This process occurs against or along the direction of flow depending on the flow strength. Ultimately, these results provide a template for engineering and controlling the transport and assembly of nanoparticles under far-from equilibrium conditions in anisotropic media.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Variational approach to quantum state tomography based on maximal entropy formalism

Quantum state tomography is an integral part of quantum computation and offers the starting point for the validation of various quantum devices. One of the central tasks in the field of state tomography is to reconstruct, with high fidelity, the quantum states of a quantum system. From an experiment on a real quantum device, one can obtain the mean measurement values of different operators. With such data as input, in this report we employ the maximal entropy formalism to construct the least biased mixed quantum state that is consistent with the given set of expectation values. Even though, in principle, the reported formalism is quite general and should work for an arbitrary set of observables, in practice we shall demonstrate the efficacy of the algorithm on an informationally complete (IC) set of Hermitian operators. Such a set possesses the advantage of uniquely specifying a single quantum state from which the experimental measurements have been sampled and hence renders the rare opportunity not only to construct a least-biased quantum state but even replicate the exact state prepared experimentally within a preset tolerance. Here, the primary workhorse of the algorithm is reconstructing an energy function which we designate as the effective Hamiltonian of the system, and parameterizing it with Lagrange multipliers, according to the formalism of maximal entropy. These parameters are thereafter optimized variationally so that the reconstructed quantum state of the system converges to the true quantum state within an error threshold. To this end, we employ a parameterized quantum circuit and a hybrid quantum-classical variational algorithm to obtain such a target state, making our recipe easily implementable on a near-term quantum device.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

A statistical model approximation for perovskite solid-solutions: a Raman study of lead-zirconate- titanate single crystal

Lead titanate (PbTiO3) is a classical example of a ferroelectric perovskite oxide illustrating a displacive phase transition accompanied by a softening of a symmetry-breaking mode. The underlying assumption justifying the soft-mode theory is that the crystal is macroscopically sufficiently uniform so that a meaningful free energy function can be formed. In contrast to PbTiO3, experimental studies show that the phase transition behaviour of lead-zirconate-titanate solid solution (PZT) is far more subtle. Most of the studies on the PZT system have been dedicated to ceramic or powder samples, in which case an unambiguous soft-mode study is not possible, as modes with different symmetries appear together. Our Raman scattering study on titanium-rich PZT single crystal shows that the phase transitions in PZT cannot be described by a simple soft-mode theory. In strong contrast to PbTiO3, splitting of transverse E-symmetry modes reveals that there are different locally-ordered regions. The role of crystal defects, random distribution of Ti and Zr at the B- cation site and Pb ions shifted away from their ideal positions, dictates the phase transition mechanism. A statistical model explaining the observed peak splitting and phase transformation to a complex state with spatially varying local order in the vicinity of the morphotropic phase boundary is given.

Frantti, Johannes↗
DOE OSTI2013

Zero-multipole summation method for efficiently estimating electrostatic interactions in molecular system

The zero-multipole summation method has been developed to efficiently evaluate the electrostatic Coulombic interactions of a point charge system. This summation prevents the electrically non-neutral multipole states that may artificially be generated by a simple cutoff truncation, which often causes large amounts of energetic noise and significant artifacts. The resulting energy function is represented by a constant term plus a simple pairwise summation, using a damped or undamped Coulombic pair potential function along with a polynomial of the distance between each particle pair. Thus, the implementation is straightforward and enables facile applications to high-performance computations. Any higher-order multipole moment can be taken into account in the neutrality principle, and it only affects the degree and coefficients of the polynomial and the constant term. The lowest and second moments correspond respectively to the Wolf zero-charge scheme and the zero-dipole summation scheme, which was previously proposed. Relationships with other non-Ewald methods are discussed, to validate the current method in their contexts. Good numerical efficiencies were easily obtained in the evaluation of Madelung constants of sodium chloride and cesium chloride crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Communication: A new paradigm for structure prediction in multicomponent systems

We analyse the combinatorial aspect of global optimisation for multicomponent systems, which involves searching for the optimal chemical ordering by permuting particles corresponding to different species. The overall composition is presumed fixed, and the geometry is relaxed after each permutation in order to relieve local strain. From ideas used to solve graph partitioning problems we devise a deterministic search scheme that outperforms (by orders of magnitude) conventional and self-guided basin-hopping global optimisation. The search is guided by the energy gain from either swapping particles i and j (ΔE{sub ij}) or changing the identity of particles i (ΔE{sub i}). These quantities are derived from the underlying (arbitrary) energy function, hence not constituting external bias, and for site-separable force fields each ΔE{sub i} can be approximated simply and efficiently. In our self-guided variant of basin-hopping, particles are weighted by an approximate ΔE{sub i} when randomly selected for an exchange, yielding a significant improvement for segregated multicomponent systems with modest particle size mismatch.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

The charge conserving Poisson-Boltzmann equations: Existence, uniqueness, and maximum principle

The present article is concerned with the charge conserving Poisson-Boltzmann (CCPB) equation in high-dimensional bounded smooth domains. The CCPB equation is a Poisson-Boltzmann type of equation with nonlocal coefficients. First, under the Robin boundary condition, we get the existence of weak solutions to this equation. The main approach is variational, based on minimization of a logarithm-type energy functional. To deal with the regularity of weak solutions, we establish a maximum modulus estimate for the standard Poisson-Boltzmann (PB) equation to show that weak solutions of the CCPB equation are essentially bounded. Then the classical solutions follow from the elliptic regularity theorem. Second, a maximum principle for the CCPB equation is established. In particular, we show that in the case of global electroneutrality, the solution achieves both its maximum and minimum values at the boundary. However, in the case of global non-electroneutrality, the solution may attain its maximum value at an interior point. In addition, under certain conditions on the boundary, we show that the global non-electroneutrality implies pointwise non-electroneutrality.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The effects of phase decorrelation on the dynamics of the bump-on-tail instability

The dynamics of the bump-on-tail instability has been studied. The novelty of the work is the analysis of how the bump-on-tail dynamics is affected by an extrinsic stochastisation of the phase of the wave-particle interaction; here referred to as phase decorrelation. For this purpose, a nonlinear Monte Carlo model has been developed. When the characteristic time scale for macroscopic phase decorrelation becomes shorter than time scales of nonlinear wave-particle dynamics, the system may be described quasilinearly, with the phase decorrelation being replaced by a quasilinear diffusion coefficient in particle energy. A purely quasilinear Monte Carlo model, which is typically less computationally demanding than the fully nonlinear description due to the reduced dimensionality of phase space, has been developed for comparison. In this paper, parameter regimes, where the nonlinear and the quasilinear descriptions quantitatively agree on a macroscopic level, have been investigated, using combined theoretical and numerical analyses. Qualitative effects on the macroscopic dynamics by the presence of phase decorrelation and/or by structures of the energy distribution function in the proximity of the wave-particle resonance are also studied.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Coarse-grained molecular simulations of allosteric cooperativity

Interactions between a protein and a ligand are often accompanied by a redistribution of the population of thermally accessible conformations. This dynamic response of the protein’s functional energy landscape enables a protein to modulate binding affinities and control binding sensitivity to ligand concentration. In this paper, we investigate the structural origins of binding affinity and allosteric cooperativity of binding two Ca{sup 2+} ions to each domain of Calmodulin (CaM) through simulations of a simple coarse-grained model. In this model, the protein’s conformational transitions between open and closed conformational ensembles are simulated explicitly and ligand binding and unbinding are treated implicitly within the grand canonical ensemble. Ligand binding is cooperative because the binding sites are coupled through a shift in the dominant conformational ensemble upon binding. The classic Monod-Wyman-Changeux model of allostery with appropriate binding free energies to the open and closed ensembles accurately describes the simulated binding thermodynamics. The simulations predict that the two domains of CaM have distinct binding affinity and cooperativity. In particular, the C-terminal domain binds Ca{sup 2+} with higher affinity and greater cooperativity than the N-terminal domain. From a structural point of view, the affinity of an individual binding loop depends sensitively on the loop’s structural compatibility with the ligand in the bound ensemble, as well as the conformational flexibility of the binding site in the unbound ensemble.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

An analytic and complete equation of state for condensed phase materials

Analytic equations of state (EOS) are intended to reproduce theoretical and experimental data in a single phase portion of the thermodynamic space. We devise a complete and thermodynamically consistent model with four distinct features: (1) a reference isotherm that remains thermodynamically stable, (2) a flexible specific heat model based on a fourth-order rational polynomial, (3) a Grüneisen parameter that depends on specific volume and temperature, and (4) pressure and internal energy functions that can be inverted analytically in temperature. The model aims to improve the accuracy of existing equations of state while remaining computationally efficient. To demonstrate its features, we include calibrations for single-crystal pentaerythritol tetranitrate (PETN), liquid nitromethane (NM), and hexagonal close-packed beryllium (Be) metal. The parameter optimization uses the specific heat capacity, Grüneisen parameter, and static compression curves obtained from density functional theory for the crystalline solids and molecular dynamics simulations for liquid NM. We also present a velocity autocorrelation function that yields accurate phonon densities of states for the EOS calibration from the molecular dynamics trajectories. Each of the three calibrations is constrained to enforce the ambient state from experimental measurements and validated against experimental Hugoniot data from multiple sources. We also include one-dimensional hydrodynamic simulations of the isentropic compression experiments for beryllium conducted at the Z facility.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Shadow molecular dynamics for flexible multipole models

Shadow molecular dynamics provide an efficient and stable atomistic simulation framework for flexible charge models with long-range electrostatic interactions. Shadow molecular dynamics simulations are driven by approximate “shadow” Born–Oppenheimer potentials for which the exact charges and forces are directly accessible without relying on costly (and approximate) iterative solvers. While previous implementations have been limited to atomic monopole charge distributions, we extend this approach to flexible multipole models. We derive detailed expressions for the shadow energy functions, potentials, and force terms, explicitly incorporating monopole–monopole, dipole–monopole, and dipole–dipole interactions. In our formulation, both atomic monopoles and atomic dipoles are treated as extended dynamical variables alongside the propagation of the nuclear degrees of freedom. We demonstrate that introducing the additional dipole degrees of freedom preserves the stability and accuracy previously seen in monopole-only shadow molecular dynamics simulations. In addition, we present a shadow molecular dynamics scheme where the monopole charges are held fixed while the dipoles remain flexible. Our extended shadow dynamics provide a framework for stable, computationally efficient, and versatile molecular dynamics simulations involving long-range interactions between flexible multipoles. This is of particular current interest in combination with machine-learned interatomic potentials, including long-range electrostatic interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Computation of linear MHD instabilities with the multi-region relaxed MHD energy principle

Over the last decade, a variational principle based on a generalisation of Taylor's relaxation, referred to as multi-region relaxed magnetohydrodynamics (MRxMHDs) has been developed. The numerical solutions of the MRxMHD equilibria have been constructed using the Stepped Pressure Equilibrium Code (SPEC) (Hudson et al 2012 Phys. Plasmas 19 112502). In principle, SPEC could also be established to describe the MRxMHD stability of an equilibrium. In this work, a theoretical framework is developed to relate the second variation of the energy functional to the so-called Hessian matrix, enabling the prediction of MHD linear instabilities of cylindrical plasmas, and is implemented in SPEC. The negative and positive eigenvalues of the Hessian matrix predict the stability of an equilibrium. Verification studies of SPEC stability results with the M3D-C 1 code and the tearing mode $\Delta^{^{\prime}}$ criterion have been conducted for ideal and resistive MHD instabilities, respectively, in a pressureless cylindrical tokamak, and have shown good agreement. Overall, our stability analysis is a critical step towards understanding the MHD stability of three-dimensional MHDs where nested flux surfaces, magnetic islands and stochastic regions co-exist.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Condensation of collective polar vortex modes

The dynamics of extended objects such as domain walls, domain bubbles, vortex structures, etc., can be described by their equations of motion associated with their effective mass and spring constant. Here we analytically derive the equations of motion for the polarization dynamics and elastodynamics for the structural responses of ferroelectric polar vortices, and theoretically extract their effective mass, spring constant, and mode frequencies. We demonstrate two subterahertz phonon modes and predicted their frequencies, both consistent with our recent experimental measurements and phase-field simulations. We show that elastic modulation of the energy function and spring constants leads to a condensation of a collective mode upon a second-order structural transition from symmetric to asymmetric vortices at a critical strain, analogous to the ferroelectric soft phonon mode at a ferroelectric transition. Furthermore, the present work offers a theoretical framework for predicting and manipulating the ultrafast collective dynamics of polar nanostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Distinguishing between s + i d and s + i s pairing symmetries in multiband superconductors through spontaneous magnetization pattern induced by a defect

The symmetry of the pairing state in iron pnictide superconductor Ba 1-x K x Fe 2 As 2 is still controversial. At optimal doping (x ≈ 0.4), it is very likely s wave, but for x = 1 there are experimental and theoretical arguments for both s wave and d wave. Depending on the choice for x = 1 , intermediate s + i s and s + i d states have been proposed for intermediate doping 0.4 < x < 1 . In both states, the time-reversal symmetry is broken and a spontaneous magnetization is allowed. Here in this work we study a spontaneous magnetization induced by a nonmagnetic defect in the s + i s and s + i d states by using a perturbation theory and numerical calculations for the Ginzburg-Landau free energy functional. We show that the angular dependence of the magnetization is distinct in these two states due to the difference in symmetry properties of the order parameters. Our results indicate a possible way to distinguish between the s + i s and s + i d pairing symmetries in multiband superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Switching dynamics of the spin density wave in superconducting CeCoIn 5

The ordering wave vector Q of a spin density wave (SDW), stabilized within the superconducting state of CeCoIn 5 in a high magnetic field, has been shown to be hypersensitive to the direction of the field. Q can be switched from a nodal direction of the d-wave superconducting order parameter to a perpendicular node by rotating the in-plane magnetic field through the antinodal direction within a fraction of a degree. In this paper, we address the dynamics of the switching of Q. We use a free-energy functional based on the magnetization density, which describes the condensation of magnetic fluctuations of nodal quasiparticles, and show that the switching process includes closing of the SDW gap at one Q and then reopening the SDW gap at another Q perpendicular to the first one. The magnetic field couples to Q through the spin-orbit interaction. Our calculations show that the width of the hysteretic region of switching depends linearly on the deviation of magnetic field from the critical field associated with the SDW transition, consistent with our thermal conductivity measurements. Finally, the agreement between theory and experiment supports our scenario of the hypersensitivity of the Q phase on the direction of magnetic field, as well as the magnon condensation as the origin of the SDW phase in CeCoIn 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗