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Results for “INTERACTION RANGE”

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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Interactions regulating the head-to-tail directed assembly of biological Janus rods

We can generalize the directed, head-to-tail self-assembly of microtubule filaments in the context of Janus colloidal rods. Specifically, their assembly at the tens of micron-length scale involves a careful balance between long-range electrostatic repulsion and short-range attractive forces. We show that the addition of counterion salts increases the rate of directed assembly by screening the electrostatic forces and enhancing the effectiveness of short-range interactions at the microtubule ends.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Quench dynamics of two-component dipolar fermions subject to a quasiperiodic potential

Motivated by recent experiments in fermionic polar gases, we study the nonequilibrium dynamics of two-component dipolar fermions subject to a quasiperiodic potential. We investigate the localization of charge and spin degrees of freedom time evolving with a long-range spin-SU(2) symmetric fermionic Hamiltonian by calculating experimentally accessible dynamical observables. To study the nonequilibrium dynamics, we start the time evolution with two initial states at half-filling: (i) product state with doublons |↑↓0↑↓0↑↓0↑↓0↑↓$\rangle$ and (ii) product state with singlons |↑↓↑↓↑↓↑↓↑↓$\rangle$. We carried out the real-time evolution via the fermionic Hamiltonian using exact diagonalization (ED) and the time-dependent variational principle (TDVP) for finite matrix product states (MPS), within experimentally relevant timescales. For the product state with doublons, we observe a delocalized to localized phase transition varying disorder strengths by monitoring the decay of charge imbalance with time. For the long-range interacting Hamiltonian of our focus, and in the presence of strong enough disorder, starting the time evolution with singlons we find a strong reduction in the spin delocalization, contrary to results of previous studies using the disordered short-range (on-site) Hubbard model with SU(2) symmetry. In addition to the quench dynamics, we also demonstrate the localization of charge and spin in the full energy spectrum of the long-range spin-SU(2) symmetric Hamiltonian by monitoring spin and charge autocorrelation functions. Finally, our predictions for localization of both charge and spin should be observable in ultracold experiments with fermionic dipolar atoms subject to a quasiperiodic potential.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Analytical model for the motion and interaction of two-dimensional active nematic defects

Here, we develop an approximate, analytical model for the velocity of defects in active nematics by combining recent results for the velocity of topological defects in nematic liquid crystals with the flow field generated from individual defects in active nematics. Importantly, our model takes into account the long-range interactions between defects that result from the flows they produce as well as the orientational coupling between defects inherent in nematics. Our work complements previous studies of active nematic defect motion by introducing a linear approximation that allows us to treat defect interactions as two-body interactions and incorporates the hydrodynamic screening length as a tuning parameter. We show that the model can analytically predict bound states between two +1/2 winding number defects, effective attraction between two –1/2 defects, and the scaling of a critical unbinding length between ±1/2 defects with activity. The model also gives predictions for the trajectories of defects, such as the scattering of +1/2 defects by –1/2 defects at a critical impact parameter that depends on activity. In the presence of circular confinement, the model predicts a braiding motion for three +1/2 defects that was recently seen in experiments, as well as stable and ergodic trajectories for four or more defects.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Periodic GFN1-xTB Tight Binding: A Generalized Ewald Partitioning Scheme for the Klopman–Ohno Function

A novel formulation is presented for the treatment of electrostatics in the periodic GFN1-xTB tight-binding model. Periodic GFN1-xTB is hindered by the functional form of the second-order electrostatics, which only recovers Coulombic behavior at large interatomic distances and lacks a closed-form solution for its Fourier transform. We address this by introducing a binomial expansion of the Klopman–Ohno function to partition short- and long-range interactions, enabling the use of a generalized Ewald summation for the solution of the electrostatic energy. This approach is general and is applicable to any damped potential of the form |R n + c| –m . Benchmarks on the X23 molecular crystal dataset and a range of prototypical bulk semiconductors demonstrate that this systematic treatment of the electrostatics eliminates unphysical behavior in the equation of state curves. In the bulk systems studied, we observe a mean absolute error in total energy of 35 meV/atom, comparable to the machine-learned universal force field, M3GNet, and sufficiently precise for structure relaxation. These results highlight the promising potential of GFN1-xTB as a universal tight-binding parametrization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Quantitative Electromechanical Atomic Force Microscopy

The ability to probe a materials electromechanical functionality on the nanoscale is significant to applications from energy storage and computing to biology and medicine. Voltage modulated atomic force microscopy (VM-AFM) has become a mainstay characterization tool for investigating these materials due to its ability to locally probe electromechanically responsive materials with spatial resolution from microns to nanometers. However, with the wide popularity of VM-AFM techniques such as piezoresponse force microscopy (PFM) and electrochemical strain microscopy (ESM) there has been a rise in reports of nanoscale electromechanical functionality, including hysteresis, in materials that should be incapable of exhibiting piezo- or ferroelectricity. Explanations for the origins of unexpected nanoscale phenomena have included new material properties, surface-mediated polarization changes and/or spatially resolved behavior that is not present in bulk measurements. At the same time, it is well known that VM-AFM measurements are vulnerable to numerous forms of crosstalk and, despite efforts within the AFM community, a global approach for eliminating this has remained elusive. Here, we develop a method for easily demonstrating the presence of hysteretic ( i.e. “false ferroelectric”) long-range interactions between the sample and cantilever body. This approach should be easy to implement in any VM-AFM measurement. We then go on to demonstrate fully quantitative and repeatable nanoelectromechanical characterization using an interferometer. These quantitative measurements are critical for a wide range of devices including mems actuators and sensors, memristor, energy storage and memory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Effective field theory for two-body systems with shallow S -wave resonances

Resonances are of particular importance to the scattering of composite particles in quantum mechanics. We build an effective field theory for two-body scattering which includes a low-energy S-wave resonance. Our starting point is the most general Lagrangian with short-range interactions. We demonstrate that these interactions can be organized into various orders so as to generate a systematic expansion for an S matrix with two low-energy poles. The pole positions are restricted by renormalization at leading order, where the common feature is a non-positive effective range. We carry out the expansion explicitly to next-to-leading order and illustrate how it systematically accounts for the results of a toy model — a spherical well with a delta shell at its border.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Exactly Solvable Model for Strongly Interacting Electrons in a Magnetic Field

States of strongly interacting particles are of fundamental interest in physics and can produce exotic emergent phenomena and topological structures. We consider here two-dimensional electrons in a magnetic field, and, departing from the standard practice of restricting to the lowest LL, introduce a model short-range interaction that is infinitely strong compared to the cyclotron energy. Here, we demonstrate that this model lends itself to an exact solution for the ground as well as excited states at arbitrary filling factors v<1/2p and produces a fractional quantum Hall effect at fractions of the form v=n/(2pn+1), where n and p are integers. The fractional quantum Hall states of our model share many topological properties with the corresponding Coulomb ground states in the lowest Landau level, such as the edge physics and the fractional charge of the excitations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Phenomenology of the Prethermal Many-Body Localized Regime

The dynamical phase diagram of interacting disordered systems has seen substantial revision over the past few years. Theory must now account for a large prethermal many-body localized regime in which thermalization is extremely slow, but not completely arrested. We derive a quantitative description of these dynamics in short-ranged one-dimensional systems using a model of successive many-body resonances. Here, the model explains the decay timescale of mean autocorrelators, the functional form of the decay—a stretched exponential—and relates the value of the stretch exponent to the broad distribution of resonance timescales. The Jacobi method of matrix diagonalization provides numerical access to this distribution, as well as a conceptual framework for our analysis. The resonance model correctly predicts the stretch exponents for several models in the literature. Successive resonances may also underlie slow thermalization in strongly disordered systems in higher dimensions, or with long-range interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Absence of a charge diffusion pole at finite energies in an exactly solvable interacting flat-band model in $d$ dimensions

Motivated by recent bounds for charge diffusion in critical matter, we investigate the following question: What sets the scale for the velocity for diffusing degrees of freedom in a scale-invariant system? To make our statements precise, here we analyze the diffusion pole in an exactly solvable model for a Mott transition in the presence of a long-range interaction term. To achieve scale invariance, we limit our discussion to the flat-band regime. We find in this limit that the diffusion pole, which would normally obtain at finite energy, is pushed to zero energy, resulting in a vanishing of the diffusion constant. This occurs even in the presence of interactions in certain limits, indicating the robustness of this result to the inclusion of a scale in the problem. Consequently, scale invariance precludes any reasonable definition of the diffusion constant. Nonetheless, we do find that a scale can be defined, albeit irrelevant to diffusion, which is the product of the squared band velocity and the density of states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Kinetic Simulations of Microstructural Evolution (KSOME)

"Kinetic simulations of microstructural evolution" (KSOME) is an object Kinetic Monte Carlo (OMKC) simulation code. It is developed to simulate microstructural evolution in materials during irradiation. KSOME is developed from ground up with priority given to the flexibility, ease of upgradability, and computation efficiency, in that order. With previously developed simulation codes, various processes (more precisely, the diffusion-reaction processes) that can occur in a system were hardwired into the code. Hence, to perform higher fidelity simulations, a significant coding effort was required every time to incorporate either a more accurate description of existing processes or new processes. With KSOME, the necessity for frequent code upgrades whenever there is a need to perform higher fidelity simulations is either eliminated or reduced significantly. In KSOME, the categories of various diffusion-reaction processes and the data-management system are hardwired, while the execution of the diffusion-reaction processes specific to a system is specified via input files. In the present version of KSOME, the analytical expression required to calculate defect interaction radii are inputted via a text file. However, the ability to parse mathematical expressions from a text file can be extended to input the analytical expression to calculate other defect properties; including the expressions to calculate the change in the migration barriers of mobile defects due to long-range interaction with extended defects

Nandipati, Giridhar [Pacific Northwest National La↗
DOE OSTI2020

Silica nanocluster binding rate coefficients from molecular dynamics trajectory calculations

Oxide nanoparticle growth from vapor phase precursors occurs in high temperature aerosol reactors first via the formation of nanoclusters, which are nanometer-scale condensed-phase species composed of 10 1 -10 2 atoms. The binding rate for nanoclusters, defined as the rate at which two nanoclusters collide with and stick to one another, is hence of interest in predicting nanoparticle size distribution functions in an aerosol. We have utilized molecular dynamics (MD) trajectory calculations to determine the homogeneous (equal-sized) and heterogeneous (disparate-sized) binding rate coefficients of SiO2 (silica) nanoclusters composed of 18, 144, and 333 atoms. MD trajectory calculations incorporated all-atom models of nanoclusters using a combined Born–Huggins–Mayer-Lennard-Jones potential model, which accounts for both short range interactions and electrostatic interactions. MD calculations were utilized to determine the binding probability as a function of both initial relative velocity and impact parameter; integration of the binding probability across impact parameter and relative velocity space yields the binding rate coefficient. MD trajectory calculations reveal that the most common type of encounters between nanoclusters leading to binding are grazing collisions, i.e. instances where collision would not occur without induced dipole potential influences. The resulting binding rate coefficients are found to be extremely weakly dependent on system temperature, which is in contrast to the use of rate coefficient models which are the product of a hard-sphere collision rate coefficient and a constant enhancement factor (leading to a rate coefficient proportional to the square root of temperature). Enhancement factors defined from MD trajectory calculations fall in the range of 3–9 as system temperature decreases from 1500 K to 300 K. Furthermore, such large values suggest that potential interactions need to be considered when modeling oxide nanocluster growth in the gas phase.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Block copolymer templated self-assembly of disk-shaped molecules

Stacking of disk-shaped organic molecules is a promising strategy to develop electronic and photovoltaic devices. Here, we investigate the capability of a soft block copolymer matrix that microphase separates into a cylindrical phase to direct the self-assembly of disk-shaped molecules by means of molecular simulations. We show that two disk molecules confined in the cylinder domain experience a depletion force, induced by the polymer chains, which results in the formation of stacks of disks. This entropic interaction and the soft confinement provided by the matrix are both responsible for the structures that can be self-assembled, which include slanted or columnar stacks. In addition, we evidence the transmission of stresses between the different minority domains of the microphase, which results in the establishment of a long-ranged interaction between disk molecules embedded in different domains; this interaction is of the order of the microphase periodicity and may be exploited to direct assembly of disks at larger scales.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

N(+)-N and O(+)-O interaction energies, dipole transition moments, and transport cross sections

Complete sets of ion-atom interaction energies have been computed for nitrogen and oxygen with accurate large scale structure calculations. The computed energies agree well with the accurate potential curves available from spectroscopic measurement. The state functions from the nitrogen calculations have been applied to determine the transition moment for all allowed dipole transitions. These results can be combined to compute a detailed radiation spectrum such as that required to define the highly nonequilibrium environment of aeroassisted orbital transfer vehicle (AOTV). The long-range interaction energies have been used to determine the ion-atom resonance charge exchange cross sections that are important for transport processes such as diffusion. A calculation to determine reliable transport properties for energies that include the AOTV temperature range from these computed properties is described.

Partridge, H.↗
DOE OSTI2021

Abelian SU(N) 1 chiral spin liquids on the square lattice

In the physics of the Fractional Quantum Hall (FQH) effect, a zoo of Abelian topological phases can be obtained by varying the magnetic field. Aiming to reach the same phenomenology in spin-like systems, in this work we propose a family of SU(N)-symmetric models in the fundamental representation, on the square lattice with short-range interactions restricted to triangular units, a natural generalization for arbitrary N of an SU(3) model studied previously where time-reversal symmetry is broken explicitly. Guided by the recent discovery of SU(2) 1 and SU(3) 1 chiral spin liquids (CSL) on similar models we search for topological SU(N) 1 CSL in some range of the Hamiltonian parameters via a combination of complementary numerical methods such as exact diagonaliza- tions (ED), infinite density matrix renormalization group (iDMRG) and infinite Projected Entangled Pair State (iPEPS). Extensive ED on small (periodic and open) clusters up to N = 10 and an innovative SU(N)-symmetric version of iDMRG to compute entanglement spectra on (infinitely-long) cylinders in all topological sectors pro- vide unambiguous signatures of the SU(N) 1 character of the chiral liquids. An SU(4)-symmetric chiral PEPS, constructed in a manner similar to its SU(2) and SU(3) analogs, is shown to give a good variational ansatz of the N = 4 ground state, with chiral edge modes originating from the PEPS holographic bulk-edge correspondence. Finally, we discuss the possible observation of such Abelian CSL in ultracold atom setups where the possibility of varying N provides a tuning parameter similar to the magnetic field in the physics of the FQH effect.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Gauge-free duality in pure square spin ice: Topological currents and monopoles

We consider pure square spin ice, that is, square ice, where only nearest neighbors are coupled. The gauge-free duality between the perpendicular and collinear structure leads to a natural description in terms of topological currents and charges as the relevant degrees of freedom. That, in turn, can be expressed via a continuous field theory where the discrete spins are subsumed into entropic interactions among charges and currents. This approach produces structure factors, correlations, and susceptibilities for spins, monopoles, and currents. It also generalizes the height formalism of the disordered ground state to non-zero temperature. The framework can be applied to the zoology of recent experimental results, especially realizations on quantum annealers, and can be expanded to include longer range interactions.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Triad interactions in the dissipation range

Nonlocality of the triad interactions in the dissipation range of developed turbulence is investigated by numerical simulation and the quasi-normal theories. It is found that the energy transfer is dominated by nonlocal triad interactions over the wavenumber range 0.1 is less than k/k(sub d) is less than 4, where k(sub d) is the Kolmogorov wave number. The nonlocality of the interaction has a close relation with the power of an algebraic prefactor of the exponential decay of the energy spectrum in the far-dissipation range.

Kida, S.↗
DOE OSTI2026

Fermionic mean-field dynamics for spin systems beyond free fermions

We introduce the fermionized time-dependent Hartree–Fock (fTDHF), a real-time quantum dynamics method for spin-1/2 Hamiltonians following their mapping to fermions via the Jordan-Wigner transformation. fTDHF is formally equivalent to exact dynamics in the case of free fermions, and can efficiently handle non-local string operators arising from long-range interactions via transition matrix elements between non-orthogonal Slater determinants. We show that the fTDHF method can be implemented on a classical computer with a cost that scales polynomially with system size, and linearly with the time steps. We benchmark fTDHF against exact dynamics on three separate spin-1/2 models, representing adiabatic preparation of states with long-range correlations, disorder-driven observation of many-body localization, and particle production in the Schwinger model. For each of these systems, fTDHF is shown to reproduce the qualitative dynamics generated by the exact evolutions, while maintaining a simple physical picture due to its mean-field nature.

Dutta, Rishab↗
NASA NTRS1988

An improved long range potential for O(1D)+H2

Several dynamics studies have indicated that the product isotopic distributions and vibrational energy distributions in the reaction O(1D) + H2(HD) are very sensitive to the long range interaction of the reactants. In this paper, an improved calculation of the reactant region of the potential energy surface is reported. In agreement with previous work, no barrier is found to edge-on insertion (1 A-prime ground state water surface), but a smaller (less than 0.2 kcal/mol) barrier to collinear addition, 1 Sigma (+) surface, is found than in previous work. The long range potential obtained in the present work most closely resembles the SL3 surface.

Walch, Stephen P.↗