Engineering Papers⌕ Search

SEARCH · Engineering Papers

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Thermal and Thermoelectric Phenomena in Novel Naterials and Systems of Disordered and Interacting Electrons

The major goals of this project were: 1. To study thermal transport in systems of disordered electrons in the presence of the long-range Coulomb interaction, 2. To combine the Quantum Kinetic Equation approach with the Renormalization Group analysis of disordered interacting electrons for studying thermal transport near the Metal Insulator Transition, 3. To study thermal transport and thermopower in systems of disordered electrons in the presence of strong electron-electron collisions at intermediate temperatures, and 4. To study the effects of out of plane vibrations on the thermal transport in graphene.

36 MATERIALS SCIENCE↗
NASA NTRS1989

Inception length to a fully-developed fin-generated shock wave boundary-layer interaction

An experimental study of fin-generated shock wave turbulent boundary-layer interactions confirmed previous observations that, sufficiently far from the fin apex, such interactions become conical. The inception length to conical symmetry was found to increase weakly with Mach number for Mach numbers from 2.5 to 4 and fin angles from 4 to 22 deg. For the range of interactions examined, the inception length was found to depend primarily upon the inviscid shock angle, this angle ranging from 21 to 40 deg. The behavior of the inception length with shock angle can be broadly divided into two categories. For 'weak' interactions with shock angles less than about 35 deg, the inception length decreased as the shock angle increased. For 'strong' interactions with shock angles greater than about 35 deg, the inception region was small and was approximately constant at three boundary-layer thicknesses in length. In the latter, strong interaction case, the inception length was an order of magnitude smaller than that found in the weakest interactions examined, to the extent that strong interactions were practically fully-developed from the apex.

Lu, Frank K.↗
DOE OSTI2021

Discrete ion stochastic continuum overdamped solvent algorithm for modeling electrolytes

In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the fluctuating immersed-boundary approach that treats a solute as discrete Lagrangian particles that interact with Eulerian hydrodynamic and electrostatic fields. In both algorithms the immersed-boundary method of Peskin is used for particle-field coupling. Hydrodynamic interactions are taken to be overdamped, with thermal noise incorporated using the fluctuating Stokes equation, including a "dry diffusion" Brownian motion to account for scales not resolved by the coarse-grained model of the solvent. Long-range electrostatic interactions are computed by solving the Poisson equation, with short-range corrections included using an immersed-boundary variant of the classical particle-particle particle-mesh technique. Also included is a short-range repulsive force based on the Weeks-Chandler-Andersen potential. This methodology is validated by comparison to Debye-Hückel theory for ion-ion pair correlation functions, and Debye-Hückel-Onsager theory for conductivity, including the Wien effect for strong electric fields. In each case, good agreement is observed, provided that hydrodynamic interactions at the typical ion-ion separation are resolved by the fluid grid.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2013

Large Deviations and Importance Sampling for Systems of Slow-Fast Motion

In this paper we develop the large deviations principle and a rigorous mathematical framework for asymptotically efficient importance sampling schemes for general, fully dependent systems of stochastic differential equations of slow and fast motion with small noise in the slow component. We assume periodicity with respect to the fast component. Depending on the interaction of the fast scale with the smallness of the noise, we get different behavior. We examine how one range of interaction differs from the other one both for the large deviations and for the importance sampling. We use the large deviations results to identify asymptotically optimal importance sampling schemes in each case. Standard Monte Carlo schemes perform poorly in the small noise limit. In the presence of multiscale aspects one faces additional difficulties and straightforward adaptation of importance sampling schemes for standard small noise diffusions will not produce efficient schemes. It turns out that one has to consider the so called cell problem from the homogenization theory for Hamilton-Jacobi-Bellman equations in order to guarantee asymptotic optimality. We use stochastic control arguments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Physics-based, neural network force fields for reactive molecular dynamics: Investigation of carbene formation from [EMIM + ][OAc - ]

Reactive molecular dynamics simulations enable detailed understanding of solvent effects on chemical reaction mechanisms and reaction rates. While classical molecular dynamics using reactive force fields allows significantly longer simulation time scales and larger system sizes compared with ab initio molecular dynamics, constructing reactive force fields is a difficult and complex task. In this work, we describe a general approach following the Empirical Valence Bond (EVB) framework for constructing ab initio reactive force fields for condensed phase simulations by combining physics-based methods with neural networks (PB/NN). The physics-based terms ensure correct asymptotic behavior of electrostatic, polarization, and dispersion interactions, and are compatible with existing solvent force fields. Neural networks are utilized for versatile description of short-range orbital interactions within the transition state region, and accurate rendering of vibrational motion of the reacting complex. Herein, we demonstrate our methodology for a simple deprotonation reaction of the 1-ethyl-3-methylimidazolium (EMIM+) cation with acetate to form 1-ethyl- 3-methylimidazol-2-ylidene and acetic acid. Our PB/NN force field exhibits ~ 1 kJ/mol MAE accuracy within the transition state region for the gas-phase complex. To characterize solvent modulation of the reaction profile, we compute potentials of mean force (PMFs) for the gas-phase reaction as well as the reaction within a four ion cluster, and benchmark against ab initio molecular dynamics simulations. We find that the surrounding ionic environment significantly destabilizes formation of the carbene product, and we show that this effect is accurately captured by the reactive force field. By construction, the PB/NN potential may be directly employed for simulations of other solvents/chemical environments without additional parameterization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Microscopic approach to the kinetics of pattern formation of charged molecules on surfaces

A microscopic formalism based on computing many-particle densities is applied to the analysis of the diffusion-controlled kinetics of pattern formation in oppositely charged molecules on surfaces or adsorbed at interfaces with competing long-range Coulomb and short-range Lennard-Jones interactions. Particular attention is paid to the proper molecular treatment of energetic interactions driving pattern formation in inhomogeneous systems. The reverse Monte Carlo method is used to visualize the spatial molecular distribution based on the calculated radial distribution functions (joint correlation functions). We show the formation of charge domains for certain combinations of temperature and dynamical interaction parameters. The charge segregation evolves into quasicrystalline clusters of charges, due to the competing long- and short-range interactions. The clusters initially co-exist with a gas phase of charges that eventually add to the clusters, generating ”fingers” or line of charges of the same sign, very different than the nanopatterns expected by molecular dynamics in systems with competing interactions in two dimensions, such as strain or dipolar versus van der Waals interactions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Structure and Dynamics of Interacting Nanoparticles in Semidilute Polymer Solutions

We investigate the structure and dynamics of silica nanoparticles and polymer chains in semidilute solutions of high molecular weight polystyrene in 2-butanone to determine the effect of long-range interparticle interactions on the coupling between particle and polymer dynamics. Particles at concentrations of 1–10 wt % are well dispersed in the semidilute polymer solutions and exhibit long-range electrostatic repulsions between particles. Because the particles are comparably sized to the radius of gyration of the polymer, the particle dynamics is predicted to couple to that of the polymer. We verify that the polymer structure and dynamics are not significantly affected by the particles, indicating that the particle–polymer coupling does not change with increasing particle loading. We find that the coupling between the dynamics of comparably sized particles and polymer results in subdiffusive particle dynamics, as expected. Over the interparticle distance, however, the particle dynamics is hindered and not fully described by the relaxation of the surrounding polymer chains. Instead, the particle dynamics is inversely related to the structure factor, suggesting that physical particle–polymer coupling on short length scales and interparticle interactions on long length scales both present energetic barriers to particle motion that lead to subdiffusive dynamics and de Gennes narrowing, respectively.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Long-range magnetic order and interchain interactions in the S = 2 chain system MnCl 3 (bpy)

Here, a compound with very weakly interacting chains, MnCl 3 (bpy), has attracted a great deal of attention as a possible S = 2 Haldane chain. However, long-range magnetic order of the chains prevents the Haldane gap from developing below 11.5 K. Based on a four-sublattice model, a description of the antiferromagnetic resonance (AFMR) spectrum up to frequencies of 1.5 THz and magnetic fields up to 50 T indicates that the interchain coupling is indeed quite small but that the Dzaloshinskii-Moriya interaction produced by broken inversion symmetry is substantial (0.12 meV). In addition, the antiferromagnetic, nearest-neighbor interaction within each chain (3.3 meV) is significantly stronger than previously reported. The excitation spectrum of this S = 2 compound is well described by a 1/S expansion about the classical limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Ultra-High Gradient S-band Linac for Laboratory and Industrial Applications

A strong demand for high gradient structures arises from the limited real estate available for linear accelerators. RadiaBeam Technologies is developing a Doubled Energy Compact Accelerator (DECA) structure: an S-band standing wave electron linac designed to operate at accelerating gradients of up to 50 MV/m. In this paper, we present the radio-frequency design of the DECA S-band accelerating structure, operating at 2.856 GHz in the {pi}-mode. The structure design is heavily influenced by NLC collaboration experience with ultra high gradient X-band structures; S-band, however, is chosen to take advantage of commonly available high power S-band klystrons.

43 PARTICLE ACCELERATORS↗
DOE OSTI2016

Vertical Phase Segregation Induced by Dipolar Interactions in Planar Polymer Brushes

In this paper, we present a generalized theory for studying structural properties of a planar dipolar polymer brush immersed in a polar solvent. We show that an explicit treatment of the dipolar interactions yields a macroscopic concentration dependent effective “chi” (the Flory–Huggins-like interaction) parameter. Furthermore, it is shown that the concentration dependent chi parameter promotes phase segregation in polymer solutions and brushes so that the polymer-poor phase consists of a finite/nonzero polymer concentration. Such a destabilization of the homogeneous phase by the dipolar interactions appears as vertical phase segregation in a planar polymer brush. In a vertically phase segregated polymer brush, the polymer-rich phase near the grafting surface coexists with the polymer-poor phase at the other end. Predictions of the theory are directly compared with prior reported experimental results for dipolar polymers in polar solvents. Excellent agreements with the experimental results are found, hinting that the dipolar interactions play a significant role in vertical phase segregation of planar polymer brushes. We also compare our field theoretical approach with the two-state and other models invoking ad hoc concentration dependence of the chi parameter. Interplay between the short-ranged excluded volume interactions and long-ranged dipolar interactions is shown to play an important role in affecting the vertical phase separation. Finally, effects of mismatch between the dipole moments of the polymer segments and the solvent molecules are investigated in detail.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Probabilities of octahedral clusters depending on long-range order parameters and composition in nonstoichiometric titanium monoxide TiO{sub y}

A method for calculating the probabilities of cluster configurations in ordered superstructures of strongly nonstoichiometric compounds depending on the composition and the order parameter is described using the Ti{sub 5}O{sub 5} superstructure of nonstoichiometric titanium monoxide TiO{sub y}. Analytic expressions are derived for the dependences of the probabilities of the main cluster configurations in the Ti{sub 5}O{sub 5} superstructure on the fraction of atomic positions in the titanium and oxygen sublattices and on the long-range order parameter. The probabilities of configurations are calculated for various long-range order parameters taking into account experimental data on the concentration of structural vacancies in the titanium and oxygen sublattices. The dependences of the probabilities of cluster configurations on the short-range order parameter are established from the relations between the superstructure long-range and short-range order parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Nonequilibrium relaxation and aging scaling of the Coulomb and Bose glass

We employ Monte Carlo simulations to investigate the nonequilibrium relaxation properties of the two- and three-dimensional Coulomb glass with different long-range repulsive interactions. Specifically, we explore the aging scaling laws in the two-time density autocorrelation function. We find that, in the time window and parameter range accessible to us, the scaling exponents are not universal, depending on the filling fraction and temperature: As either the temperature decreases or the filling fraction deviates more from half filling, the exponents reflect markedly slower relaxation kinetics. In comparison with a repulsive Coulomb potential, appropriate for impurity states in strongly disordered semiconductors, we observe that, for logarithmic interactions, the soft pseudogap in the density of states is considerably broader, and the dependence of the scaling exponents on external parameters is much weaker. Furthermore, the latter situation is relevant for flux creep in the disorder-dominated Bose glass phase of type-II superconductors subject to columnar pinning centers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

{Sigma}{sub c}D and {Lambda}{sub c}D states in a chiral quark model

The S-wave {Sigma}{sub c}D and {Lambda}{sub c}D states with isospin I=1/2 and spin S=1/2 are dynamically investigated within the framework of a chiral constituent quark model by solving a resonating group method equation. The results show that the interaction between {Sigma}{sub c} and D is attractive, which consequently results in a {Sigma}{sub c}D bound state with a binding energy of about 5-42 MeV, unlike the case of the {Lambda}{sub c}D state, which has a repulsive interaction and thus is unbound. The channel-coupling effect of {Sigma}{sub c}D and {Lambda}{sub c}D is found to be negligible owing to the fact that the gap between the {Sigma}{sub c}D and {Lambda}{sub c}D thresholds is relatively large and the {Sigma}{sub c}D and {Lambda}{sub c}D transition interaction is weak.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2010

Dark-energy thermodynamic models

We study cosmological consequences of dark-energy thermodynamic models. The assumption that dark energy is conformed of quanta, and an extensivity argument generalize its equation of state. This implies that dark energy and another key component exchange energy. The energy densities of dark energy and the other component then tend asymptotically to a constant, thus explaining the coincidence of dark matter and dark energy today. On the other hand, a model of non-relativistic particles in a Bose-Einstein condensate, with a short-range attractive interaction, produces acceleration. It is shown that the phantom-acceleration regime, at the beginning of the universe, solves the horizon problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Correlation effects in magic-angle twisted bilayer graphene: An auxiliary-field quantum Monte Carlo study

Magic-angle twisted bilayer graphene (MATBG) presents a fascinating platform for investigating the effects of electron interactions in topological flat bands. The Bistritzer-MacDonald (BM) model provides a simplified quantitative description of the flat bands. Introducing long-range Coulomb interactions leads to an interacting BM (IBM) Hamiltonian, a momentum-space continuum description which offers a very natural starting point for many-body studies of MATBG. Accurate and reliable many-body computations in the IBM model are challenging, however, and have been limited mostly to special fillings or smaller lattice sizes. We employ a state-of-the-art auxiliary-field quantum Monte Carlo (AFQMC) method to study the IBM model, which constrains the sign problem to enable accurate treatment of large system sizes. We determine ground-state properties and quantify errors compared to mean-field theory calculations. Our calculations identify correlated metal states and their competition with the insulating Kramers intervalley-coherent state at both half-filling and charge neutrality. Additionally, we investigate one- and three-quarter fillings, and examine the effect of many-body corrections beyond single Slater determinant solutions. We discuss the effect that details of the IBM Hamiltonian have on the results, including different forms of double-counting corrections, and the need to establish and precisely specify many-body Hamiltonians to allow more direct and quantitative comparisons with experiments in MATBG. Published by the American Physical Society 2025

Xiao, Zhi-Yu (ORCID:0000000219531579)↗
DOE OSTI2015

Charge-dependent many-body exchange and dispersion interactions in combined QM/MM simulations

Accurate modeling of the molecular environment is critical in condensed phase simulations of chemical reactions. Conventional quantum mechanical/molecular mechanical (QM/MM) simulations traditionally model non-electrostatic non-bonded interactions through an empirical Lennard-Jones (LJ) potential which, in violation of intuitive chemical principles, is bereft of any explicit coupling to an atom’s local electronic structure. This oversight results in a model whereby short-ranged exchange-repulsion and long-ranged dispersion interactions are invariant to changes in the local atomic charge, leading to accuracy limitations for chemical reactions where significant atomic charge transfer can occur along the reaction coordinate. The present work presents a variational, charge-dependent exchange-repulsion and dispersion model, referred to as the charge-dependent exchange and dispersion (QXD) model, for hybrid QM/MM simulations. Analytic expressions for the energy and gradients are provided, as well as a description of the integration of the model into existing QM/MM frameworks, allowing QXD to replace traditional LJ interactions in simulations of reactive condensed phase systems. After initial validation against QM data, the method is demonstrated by capturing the solvation free energies of a series of small, chlorine-containing compounds that have varying charge on the chlorine atom. The model is further tested on the S{sub N}2 attack of a chloride anion on methylchloride. Results suggest that the QXD model, unlike the traditional LJ model, is able to simultaneously obtain accurate solvation free energies for a range of compounds while at the same time closely reproducing the experimental reaction free energy barrier. The QXD interaction model allows explicit coupling of atomic charge with many-body exchange and dispersion interactions that are related to atomic size and provides a more accurate and robust representation of non-electrostatic non-bonded QM/MM interactions.

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

Two-particle multichannel systems in a finite volume with arbitrary spin

The quantization condition for two-particle systems with arbitrary number of two-body open coupled channels, spin and masses in a finite cubic volume with either periodic or twisted boundary conditions is presented. The condition presented is in agreement with all previous studies of two-body systems in a finite volume. The result is relativistic, holds for all momenta below the three- and four-particle thresholds, and is exact up to exponential volume corrections that are governed by L/r, where L is the spatial extent of the volume and r is the range of the interactions between the particles. With hadronic systems the range of the interaction is set by the inverse of the pion mass, m π , and as a result the formalism presented is suitable for m π L>>1. Implications of the formalism for the studies of multichannel baryon-baryon systems are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗