Search NASA⌕ Search

SEARCH · Search NASA

Results for “deformation function”

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 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Molecular-Dynamics Analysis of the Mechanical Behavior of Plasma-Facing Tungsten

We report a systematic computational analysis of the mechanical behavior of plasma-facing component (PFC) tungsten focusing on the impact of void and helium (He) bubble defects on the mechanical response beyond the elastic regime. Specifically, we explore the effects of porosity and He atomic fraction on the mechanical properties and structural response of PFC tungsten, at varying temperature and bubble size. We find that the Young modulus of defective tungsten undergoes substantial softening that follows an exponential scaling relation as a function of matrix porosity and He atomic content. Beyond the elastic regime, our high strain rate simulations reveal that the presence of nanoscale spherical defects (empty voids and He bubbles) reduces the yield strength of tungsten in a monotonically decreasing fashion, obeying an exponential scaling relation as a function of tungsten matrix porosity and He concentration. Our detailed analysis of the structural response of PFC tungsten near the yield point reveals that yielding is initiated by emission of dislocation loops from bubble/matrix interfaces, mainly 1/2<111> shear loops, followed by gliding and growth of these loops and reactions to form <100> dislocations. Furthermore, dislocation gliding on the <111>{211} twin systems nucleates 1/6<111> twin regions in the tungsten matrix. These dynamical processes reduce the stress in the matrix substantially. Subsequent dislocation interactions and depletion of the twin phases via nucleation and propagation of detwinning partials lead the tungsten matrix to a next deformation stage characterized by stress increase during applied straining. Furthermore, our structural analysis reveals that the depletion of twin boundaries (areal defects) is strongly impacted by the density of He bubbles at higher porosities. After the initial stress relief upon yielding, increase in the dislocation density in conjunction with decrease in the areal defect density facilitates the initiation of dislocation-driven deformation mechanisms in the PFC crystal.

36 MATERIALS SCIENCE↗
NASA NTRS2002

A Nonlinear Viscoelastic Model for Ceramics at High Temperatures

High-temperature creep behavior of ceramics is characterized by nonlinear time-dependent responses, asymmetric behavior in tension and compression, and nucleation and coalescence of voids leading to creep rupture. Moreover, creep rupture experiments show considerable scatter or randomness in fatigue lives of nominally equal specimens. To capture the nonlinear, asymmetric time-dependent behavior, the standard linear viscoelastic solid model is modified. Nonlinearity and asymmetry are introduced in the volumetric components by using a nonlinear function similar to a hyperbolic sine function but modified to model asymmetry. The nonlinear viscoelastic model is implemented in an ABAQUS user material subroutine. To model the random formation and coalescence of voids, each element is assigned a failure strain sampled from a lognormal distribution. An element is deleted when its volumetric strain exceeds its failure strain. Element deletion has been implemented within ABAQUS. Temporal increases in strains produce a sequential loss of elements (a model for void nucleation and growth), which in turn leads to failure. Nonlinear viscoelastic model parameters are determined from uniaxial tensile and compressive creep experiments on silicon nitride. The model is then used to predict the deformation of four-point bending and ball-on-ring specimens. Simulation is used to predict statistical moments of creep rupture lives. Numerical simulation results compare well with results of experiments of four-point bending specimens. The analytical model is intended to be used to predict the creep rupture lives of ceramic parts in arbitrary stress conditions.

Powers, Lynn M.↗
DOE OSTI2023

Predictive machine learning approaches for the microstructural behavior of multiphase zirconium alloys

Abstract Zirconium alloys are widely used in harsh environments characterized by high temperatures, corrosivity, and radiation exposure. These alloys, which have a hexagonal closed packed (h.c.p.) structure thermo-mechanically degrade, when exposed to severe operating environments due to hydride formation. These hydrides have a different crystalline structure, than the matrix, which results in a multiphase alloy. To accurately model these materials at the relevant physical scale, it is necessary to fully characterize them based on a microstructural fingerprint, which is defined here as a combination of features that include hydride geometry, parent and hydride texture and crystalline structure of these multiphase alloys. Hence, this investigation will develop a reduced order modeling approach, where this microstructural fingerprint is used to predict critical fracture stress levels that are physically consistent with microstructural deformation and fracture modes. Machine Learning (ML) methodologies based on Gaussian Process Regression, random forests, and multilayer perceptrons (MLP) were used to predict material fracture critical stress states. MLPs, or neural networks, had the highest accuracy on held-out test sets across three predetermined strain levels of interest. Hydride orientation, grain orientation or texture, and hydride volume fraction had the greatest effect on critical fracture stress levels and had partial dependencies that were highly significant, and in comparison hydride length and hydride spacing have less effects on fracture stresses. Furthermore, these models were also used accurately predicted material response to nominal applied strains as a function of the microstructural fingerprint.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of superconductivity on the shape of flat bands

Abstract For the first time, basing both on experimental facts and our theoretical consideration, we show that Fermi systems with flat bands should be tuned with the superconducting state. Experimental measurements on magic-angle twisted bilayer graphene of the Fermi velocity V F as a function of the temperature T c of superconduction phase transition have revealed , where N s (0) is the density of states at the Fermi level. We show that the high- T c compounds exhibit the same behavior. Such observation is a challenge to theories of high- T c superconductivity, since V F is negatively correlated with T c , for . We show that the theoretical idea of forming flat bands in strongly correlated Fermi systems can explain this behavior and other experimental data collected on both and twisted bilayer graphene. Our findings place stringent constraints on theories describing the nature of high- T c superconductivity and the deformation of flat band by the superconducting phase transition.

Physics↗
DOE OSTI2025

Mesoscale Modeling Approach for Quantifying Microstructure-Aware Micromechanical Responses in Metal Hydrides

Metal hydrides can undergo significant volume changes upon hydrogen uptake and release, which induce a mechanical response that depends not only on the evolving hydrogen composition but also on the microstructure. We present a comprehensive mesoscale modeling framework based on microelasticity theory to quantify the micromechanical responses of metal hydrides, specifically focusing on a hydrogenating polycrystalline MgH 2x particle within a host material as a model micromechanical system. Utilizing digitally generated realistic microstructures and density-functional-theory-derived parameters, we analyzed highly nonuniform local stress profiles in the polycrystalline hydrides under the clamping force exerted by the host during hydrogenation. Our framework also allows us to predict the corresponding strain energy accumulation and mechanical hot spots formation in the hydrides, highlighting their roles in thermodynamic destabilization and mechanical failure, respectively. Through extensive parametric simulations, we further quantified the influence of interface type, crystallinity, grain size, loading ratio, and host stiffness, providing practical guidance for optimizing microstructural design and host material selection. This proposed approach is broadly applicable to micromechanical systems with complex microstructural features involving chemical reaction- and/or phase-transformation-induced deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Measurement of crack length in width tapered beam experiments

The width tapered beam method for measuring fracture toughness has been contemplated for use in measuring the adhesion of photovoltaic materials, is promoted by it being a viable method for use directly on modules rather than to engineered test specimens. However, precise determination of crack length is often difficult as failure often involves tendril formation, cavitation voids, and other plastic deformation at the crack front in addition to obfuscation by opaque materials. Because fracture energy varies as the square of crack length, imprecise crack tip length results in large measurement uncertainties. In this work, we develop a method to estimate the crack tip length using the relationship between the applied force and the displacement of the load frame. The crack tip is determined for every data point and can be defined from a calibration curve related to the amount of energy put into the beam, or from a theoretically idealized estimation. Once a calibration curve is set up and the equations programmed, the fracture energy as a function of position on the newly formed crack interface can be accurately estimated. The test additionally provides much easier analysis and insight into the joint failure through more precise knowledge of fracture toughness at each de-bonded area.

42 ENGINEERING↗
DOE OSTI2023

$S$ Hmax orientation in the Alpine region from observations of stress-induced anisotropy of nonlinear elasticity

The orientation of $S$ Hmax is commonly estimated from in situ borehole breakouts and earthquake focal mechanisms. Borehole measurements are expensive, and therefore sparse, and earthquake measurements can only be made in regions with many well-characterized earthquakes. Here, we derive the stress-field orientation using stress-induced anisotropy in nonlinear elasticity. In this method, we measure the strain derivative of velocity as a function of azimuth. We use a natural pump-probe (NPP) approach which consists of measuring elastic wave speed using empirical Green’s functions (probe) at different points of the earth tidal strain cycle (pump). The approach is validated using a larger data set in the Northern Alpine Foreland region where the orientation of maximum horizontal compressive stress is known from borehole breakouts and drilling-induced fractures. The technique resolves NNW-SSW to N-S directed $S$ Hmax which is in good agreement with conventional methods and the recent crustal stress model. We confirm that the NPP method can be applied to dense large-scale seismic arrays. The technique is then applied to the Southern Alps to understand the contemporary stress pattern associated with the ongoing deformation due to counterclockwise rotation of the Adriatic plate with respect to the European plate. Our results explain why the two major faults in Northeastern Italy, the Giudicarie Fault and the Periadriatic Line (Pustertal–Gailtal Fault) are currently inactive, while the currently acting stress field allows faults in Slovenia to deform actively. We have demonstrated that the pump-probe method has the potential to fill in the measurement gap left by conventional approaches, both in terms of regional coverage and in depth.

58 GEOSCIENCES↗
NASA NTRS1999

Paramagnetic Liquid Bridge in a Gravity-Compensating Magnetic Field

Magnetic levitation was used to stabilize cylindrical columns of a paramagnetic liquid in air between two solid supports. The maximum achievable length to diameter ratio R(sub max) was approx. (3.10 +/- 0.07), very close to the Rayleigh-Plateau limit of pi. For smaller R, the stability of the column was measured as a function of the Bond number, which could be continuously varied by adjusting the strength of the magnetic field. Liquid bridges supported by two solid surfaces have been attracting scientific attention since the time of Rayleigh and Plateau. For a cylindrical bridge of length L and diameter d, it was shown theoretically that in zero gravity the maximum slenderness ratio R (identically = L/d) is pi. The stability and ultimate collapse of such bridges is of interest because of their importance in a number of industrial processes and their potential for low gravity applications. In the presence of gravity, however, the cylindrical shape of an axisymmetric bridge tends to deform, limiting its stability and decreasing the maximum achievable value of R. Theoretical studies have discussed the stability and possible shapes of axisymmetric bridges. Experiments typically are performed in either a Plateau tank, in which the bridge is surrounded by a density-matched immiscible fluid, or in a space-borne microgravity environment. It has been shown, for example, that the stability limit R can be pushed beyond pi by using flow stabilization, by acoustic radiation pressure, or by forming columns in the presence of an axial electric field. In this work, magnetic levitation was used to simulate a low gravity environment and create quasi-cylindrical liquid columns in air. Use of a magnetic field permits us to continuously vary the Bond number B identically equal to (g)(rho)d(exp 2)/4(sigma), where g is the gravitational acceleration, rho is the density of the liquid, and sigma is the surface tension of the liquid in air. The dimensionless Bond number represents the relative importance of external forces acting on the liquid column to those due to surface tension. Our central result is that in a large magnetic field gradient we could create and stabilize columns of mixtures of water and paramagnetic manganese chloride tetrahydrate (MnCl2.4H2O), achieving a length to diameter ratio very close to pi.

Mahajan, Milind P.↗
DOE OSTI2026

Linking Domain Structure Evolution at a Grain Boundary to Piezoelectric Response via Nano‐Diffraction

Electric-field-induced domain structure switching in a 1 𝜇⁢m -thick Pb 0.99 (Zr 0.45 Ti 0.55 ) 0.98 Nb 0.02 O 3 (Nb-doped PZT) bicrystal film was characterized in situ via nano-focused synchrotron diffraction. The epitaxial film was deposited on a (100) SrTiO 3 bicrystal substrate. The changes in domain structure were mapped within a 5 𝜇⁢m × 5 𝜇⁢m area at and around an in-plane tilt-type (23.6°) grain boundary with 50 nm spatial resolution. Rocking curves collected at each point of the mapped area provided the ability to reconstruct spatially-varying three-dimensional (3D) reciprocal space maps around the grain boundary. The 3D reciprocal space maps reveal how different tilted 𝑎 -type domain variants interact with the grain boundary as a function of increasing electric field. Initially, a subset of 𝑎 -type domain variants with their polarization vectors largely orthogonal to the grain boundary were found in greater abundance within 570 nm of the grain boundary, possibly due to X-ray beam-induced local increases in the electrical conductivity, but after the coercive field was exceeded, reconfiguration of the ferroelastic domains was observed. The spatially-varying reciprocal space maps also facilitated evaluation of the strain field across the mapped area, along with 𝑑 33,𝑓 . Significant spatial heterogeneity of strain and 𝑑 33,𝑓 are observed, especially at the coercive field, which was attributed to maintaining deformation compatibility and correlated ferroelastic switching.

36 MATERIALS SCIENCE↗
NASA NTRS1996

Thermal Excitation System for Shearography (TESS)

One of the most convenient and effective methods of stressing a part or structure for shearographic evaluation is thermal excitation. This technique involves heating the part, often convectively with a heat gun, and then monitoring with a shearography device the deformation during cooling. For a composite specimen, unbonds, delaminations, inclusions, or matrix cracking will deform during cooling differently than other more structurally sound regions and thus will appear as anomalies in the deformation field. However, one of the difficulties that cause this inspection to be dependent on the operator experience is the conventional heating process. Fanning the part with a heat gun by hand introduces a wide range of variability from person to person and from one inspection to the next. The goal of this research effort was to conduct research in the methods of thermal excitation for shearography inspection. A computerized heating system was developed for inspection of 0.61 m (24 in.) square panels. The Thermal Excitation System for Shearography (TESS) provides radiant heating with continuous digital measurement of the surface temperature profile to ensure repeatability. The TESS device functions as an accessory to any electronic shearography device.

Lansing, Matthew D.↗
DOE OSTI2020

Bayesian inference of nuclear symmetry energy from measured and imagined neutron skin thickness in Sn 116 , 118 , 120 , 122 , 124 , 130 , 132 , Pb 208 , and Ca 48

The neutron skin thickness Δr np in heavy nuclei has been known as one of the most sensitive terrestrial probes of the nuclear symmetry energy E sym (ρ) around $\frac{2}{3}$ of the saturation density ρ 0 of nuclear matter. Existing neutron skin data mostly from hadronic observables suffer from large uncertainties and their extraction from experiments are often strongly model dependent. While waiting eagerly for the promised model-independent and high-precision neutron skin data for 208 Pb and 48 Ca from the parity-violating electron scattering experiments (PREX-II and CREX at JLab as well as MREX at MESA), within the Bayesian statistical framework using the Skyrme-Hartree-Fock model we infer the posterior probability distribution functions (PDFs) of the slope parameter L of the nuclear symmetry energy at ρ 0 from imagined Δr np ( 208 Pb)=0.15, 0.20, and 0.30 fm with a 1σ error bar of 0.02, 0.04, and 0.06 fm, respectively, as well as Δr np ( 48 Ca)=0.12, 0.15, and 0.25 fm, with different 1σ error bar of 0.01 and 0.02 fm, respectively. The results are compared with the PDFs of L inferred using the same approach from the available Δr np data for 116, 118, 120, 122, 124, 130, 132 Sn from hadronic probes. They are also compared with results from a recent Bayesian analysis of the radius and tidal deformability data of canonical neutron stars from GW170817 and NICER. The neutron skin data for Sn isotopes gives L = 45.5 $^{+ 26.5}_{-21.6}$ MeV surrounding its mean value or L = 53 . 4 $^{+ 18.6}_{ -29.5}$ MeV surrounding its maximum a posteriori value, respectively, with the latter smaller than but consistent with the L = 66 $^{+ 12}_{-20}$ MeV from the neutron star data within their 68% confidence intervals. We found that Δr np = 0.17 –0.18 fm in 208 Pb with an error bar of about 0.02 fm leads to a PDF of L compatible with that from analyzing the Sn data. To provide additionally useful information on L extracted from the Δr np of Sn isotopes, the experimental error bar of Δr np in 208 Pb should be at least smaller than 0.06 fm aimed by some current experiments. In addition, the Δr np ( 48 Ca) needs to be larger than 0.15 fm but smaller than 0.25 fm to be compatible with the Sn and/or neutron star results. To further improve our current knowledge about L and distinguish its PDFs in the examples considered, even higher precisions leading to significantly less than ±20 MeV error bars for L at 68% confidence level are necessary.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1972

Stresses, strains, and surface pressures in the lung caused by its weight.

In an effort to understand how the lung is deformed by its own weight, we have analyzed the distribution of regional expansion, stresses, and surface pressures in a theoretical elastic lung-shaped model using the technique of finite elements. In the upright position, the parenchyma was most expanded at the apex and least at the base. Stresses in both the vertical and lateral directions were maximal at the apex. As the lung was inflated from very low volumes to total lung capacity, parenchymal expansion and stress at the apex first decreased, then increased. This behavior can be explained by the increasing rigidity of the expanded lung which enabled it to resist distortion by its own weight. At functional residual capacity, the stress at the apex was near its minimum. The differences in intrapleural pressure down the lung were volume dependent, increasing at very low volumes. In the inverted lung, the regional differences in stress, strain, and surface pressures were less marked because of the shape of the chest.

West, J. B.↗
NASA NTRS2018

Orion Optical Navigation Progress Toward Exploration: Mission 1

Optical navigation of human spacecraft was proposed on Gemini and implemented successfully on Apollo as a means of autonomously operating the vehicle in the event of lost communication with controllers on Earth. It shares a history with the "method of lunar distances" that was used in the 18th century and gained some notoriety after its use by Captain James Cook during his 1768 Pacific voyage of the HMS Endeavor. The Orion emergency return system utilizing optical navigation has matured in design over the last several years, and is currently undergoing the final implementation and test phase in preparation for Exploration Mission 1 (EM-1) in 2019. The software development is being worked as a Government Furnished Equipment (GFE) project delivered as an application within the Core Flight Software of the Orion camera controller module. The mathematical formulation behind the initial ellipse fit in the image processing is detailed in Christian. The non-linear least squares refinement then follows the technique of Mortari as an estimation process of the planetary limb using the sigmoid function. The Orion optical navigation system uses a body fixed camera, a decision that was driven by mass and mechanism constraints. The general concept of operations involves a 2-hour pass once every 24 hours, with passes specifically placed before all maneuvers to supply accurate navigation information to guidance and targeting. The pass lengths are limited by thermal constraints on the vehicle since the OpNav attitude generally deviates from the thermally stable tail-to-sun attitude maintained during the rest of the orbit coast phase. Calibration is scheduled prior to every pass due to the unknown nature of thermal effects on the lens distortion and the mounting platform deformations between the camera and star trackers. The calibration technique is described in detail by Christian, et al. and simultaneously estimates the Brown-Conrady coefficients and the Star Tracker/Camera interlock angles. Accurate attitude information is provided by the star trackers during each pass. Figure 1 shows the various phases of lunar return navigation when the vehicle is in autonomous operation with lost ground communication. The midcourse maneuvers are placed to control the entry interface conditions to the desired corridor for safe landing. The general form of optical navigation on Orion is where still images of the Moon or Earth are processed to find the apparent angular diameter and centroid in the camera focal plane. This raw data is transformed into range and bearing angle measurements using planetary data and precise star tracker inertial attitude. The measurements are then sent to the main flight computer's Kalman filter to update the onboard state vector. The images are, of course, collected over an arc to converge the state and estimate velocity. The same basic technique was used by Apollo to satisfy loss-of-comm, but Apollo used manual crew sightings with a vehicle-integral sextant instead of autonomously processing optical imagery. The software development is past its Critical Design Review, and is progressing through test and certification for human rating. In support of this, a hardware-in-the-loop test rig was developed in the Johnson Space Center Electro-Optics Lab to exercise the OpNav system prior to integrated testing on the Orion vehicle. Figure 2 shows the rig, which the test team has dubbed OCILOT (Orion Camera In the Loop Optical Testbed). Analysis performed to date shows a delivery that satisfies an allowable entry corridor as shown in Figure 3.

Holt, Greg N.↗
DOE OSTI2021

Structural Design Variations in Beetle Elytra

Abstract Beetles typically use their protective wing coverings or elytra to shield their membranous hindwings from the environment. Elytra in some terrestrial species have evolved a greater protective role capable of shielding the organism from powerful antagonistic predators. The structure–function relationships of these biological composites identify how architectural and chemical variations of the cuticle are tuned to create light‐weight, impact resistant composites. Specifically, the elytral structures of a tree dwelling beetle capable of flight, Trypoxylus dichotomus , and a terrestrial beetle incapable of flight, Phloeodes diabolicus , are compared to understand how their varied environmental needs forged the elytra to facilitate fight or resist fatal predator strikes. Mechanical and microstructural analysis reveals P . diabolicus has a harder, stiffer elytra that incorporate through‐thickness fibers to resist greater mechanical stresses imposed by bending and puncture. Conversely, the elytra of T . dichotomus have a compliant structure with large voids that facilitates localized deformation. Variations in flexural strength and puncture resistance remain attributed to P . diabolicus possessing a thicker cuticle with a greater degree of cross‐linking and an increased amount of endocuticular layers. These findings may provide useful insight into the design and manufacturing of composite materials for use in light‐weight or energy‐absorbing applications.

Rivera, Jesus↗
DOE OSTI2024

On hydromagnetic wave interactions in collisionless, high- β plasmas

We describe the interaction of parallel-propagating Alfvén waves with ion-acoustic waves and other Alfvén waves, in magnetized, high- β collisionless plasmas. This is accomplished through a combination of analytical theory and numerical fluid simulations of the Chew–Goldberger–Low (CGL) magnetohydrodynamic (MHD) equations closed by Landau-fluid heat fluxes. An asymptotic ordering is employed to simplify the CGL-MHD equations and derive solutions for the deformation of an Alfvén wave that results from its interaction with the pressure anisotropy generated either by an ion-acoustic wave or another, larger-amplitude Alfvén wave. The difference in time scales of acoustic and Alfvénic fluctuations at high- β means that interactions that are local in wavenumber space yield little modification to either mode within the time it takes the acoustic wave to Landau damp away. Instead, order-unity changes in the amplitude of Alfvénic fluctuations can result after interacting with frequency-matched acoustic waves. Additionally, we show that the propagation speed of an Alfvén-wave packet in an otherwise homogeneous background is a function of its self-generated pressure anisotropy. This allows for the eventual interaction of separate co-propagating Alfvén-wave packets of differing amplitudes. The results of the CGL-MHD simulations agree well with these predictions, suggesting that theoretical models relying on the interaction of these modes should be reconsidered in certain astrophysical environments. Applications of these results to weak Alfvénic turbulence and to the interaction between the compressive and Alfvénic cascades in strong, collisionless turbulence are also discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1976

Oceanic lithosphere and asthenosphere: The thermal and mechanical structure

A coupled thermal and mechanical solid state model of the oceanic lithosphere and asthenosphere is presented. The model includes vertical conduction of heat with a temperature dependent thermal conductivity, horizontal and vertical advection of heat, viscous dissipation or shear heating, and linear or nonlinear deformation mechanisms with temperature and pressure dependent constitutive relations between shear stress and strain rate. A constant horizontal velocity u sub 0 and temperature t sub 0 at the surface and zero horizontal velocity and constant temperature t sub infinity at great depth are required. In addition to numerical values of the thermal and mechanical properties of the medium, only the values of u sub 0, t sub 0 and t sub infinity are specified. The model determines the depth and age dependent temperature horizontal and vertical velocity, and viscosity structures of the lithosphere and asthenosphere. In particular, ocean floor topography, oceanic heat flow, and lithosphere thickness are deduced as functions of the age of the ocean floor.

Schubert, G.↗
NASA NTRS1983

Application of VLBI and satellite laser ranging to geodynamics

The NASA Crustal Dynamics Project has developed very-long baseline interferometer (VLBI) systems and satellite laser ranging (SLR) systems for geodynamics measurements. In VLBI, a radio noise signal from a distant quasar is received by two or more radio antennas and coherently recorded. These recordings are cross-correlated to determine the relative signal delays between stations which are used to derive the vector baselines between the stations. The SLR systems accurately determine the range to a retroreflector satellite as a function of time with short laser pulses. These range measurements from several stations to the same satellite are used in orbit analysis programs to determine the position of the stations and the vector baselines between the stations. Measurements with these systems have achieved precisions of a few centimeters in length for distances of several thousand km. These systems are now operating in a global network for measuring the relative motion of the N. American, Pacific, S. American, Nazca, Eurasian and Australian tectonic plates. Highly mobile VLBI and SLR systems are being operated at many sites in the active earthquake areas in western N. America in order to determine the crustal deformation and strain accumulation.

Coates, R. J.↗
DOE OSTI2019

Ab Initio Flexible Force Field for Metal–Organic Frameworks Using Dummy Model Coordination Bonds

We present force fields developed from periodic density functional theory (DFT) calculations that can be used in classical molecular simulations to model M–MOF-74 (M = Co, Fe, Mg, Mn, Ni, Zn) and its extended linker analogs. Our force fields are based on cationic dummy models (CDMs). These dummy models simplify the methodology required to tune the parameters and improve the accuracy of the force fields. We used our force fields to compare mechanical properties across the M–MOF-74 series and determine that increasing the size of the linker decreases the framework rigidity. In addition, we applied our force fields to an extended linker analog of Mg–MOF-74 and characterized the free energy of a previously reported deformation pattern in which the one-dimensional hexagonal channels of the framework become irregular. The free energy profiles confirm that the deformation is adsorbate induced and impossible to access solely by a pressure stimulus. On the basis of our results, we conclude that the force fields presented here and others that may be developed using our methodology are transferable across metal–organic framework series that share a metal center topology. Lastly, we believe that these force fields have the potential to be adapted for the study of complex problems in MOF chemistry, including defects and crystal growth, that have thus far been beyond the scope of classical molecular simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗