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At least 307 records · Page 17

A subsonic flow investigation on a research body at high angles of attack

Tests conducted in the Ames 12-foot pressure wind tunnel on a rotating research body at angles of attack of 45 to 90 deg yielded results that were inconsistent with simple cross-flow theory. Consequently, force and pressure distribution tests along with oil and sublimation flow-visualization studies were conducted in the same tunnel on a nonrotating model to attempt to explain the behavior observed in the rotary tests. These studies indicate that at appropriate conditions of Reynolds number and angle of attack, inflectional instabilities occur in the boundary layer that materially affect separation and, hence, the aerodynamic forces. Calculations of cross-flow Reynolds numbers are made and compared with other works on inflectional instability.

Clarkson, M. H.↗

STC-SAB program users manual for the turbulent boundary layer and turbulent separation prediction methods employed in the NASA Langley streamtube curvature computer program

The streamtube curvature program (STC) has been developed to predict the inviscid flow field and the pressure distribution about nacelles at transonic speeds. The effects of boundary layer are to displace the inviscid flow and effectively change the body shape. Thus, the body shape must be corrected by the displacement thickness in order to calculate the correct pressure distribution. This report describes the coupling of the Stratford and Beavers boundary layer solution with the inviscid STC analysis so that all nacelle pressure forces, friction drag, and incipient separation may be predicted. The usage of the coupled STC-SAB computer program is outlined and the program input and output are defined. Included in this manual are descriptions of the principal boundary layer tables and other revisions to the STC program. The use of the viscous option is controlled by the engineer during program input definition.

Ferguson, D. R.↗

Solar Sail Torque Model Characterization for the Near Earth Asteroid Scout Mission

Near Earth Asteroid Scout (NEA Scout) was a mission to test solar sail propulsion for orbital transfer from cislunar space to flyby and image an asteroid. Had it succeeded, one of the mission goals was to characterize the solar torque on the sail to ensure successful attitude control for the orbit transfer and imaging the asteroid. The simulation used to develop the flight attitude control software uses the generalized model for solar sails, a tensor equation of the forces and torques on sails of arbitrary shape. Rios-Reyes and Scheeres developed a general process to update the torque tensor coefficients using estimates of sail torque over a range of directions to the sun. Their process was adapted and implemented for the specific case of NEA Scout using spacecraft telemetry collected during sail characterization maneuvers in combination with simulation models and parameters. The NEA Scout maneuvers were limited to the operating range of the mission and constraints of the control hardware and allowed safe testing of each attitude before proceeding to the next. The NEA Scout reaction wheel speeds are used to measure accumulated momentum, while the Active Mass Translator (AMT) position is used to subtract out the torque from the center of mass crossed with the sail force and isolate the torque from only the sail shape. The process was tested by running attitude control simulations of the characterization maneuvers, generating simulated telemetry, estimating the solar torques, then using a least squares estimating the solar torque coefficients using least-squares and then performing a least-squares fit to the solar torque tensor coefficients. These estimated coefficients were tested by evaluating the solar torques under the same conditions as the simulated telemetry and comparing to the true simulated torques. Solar force model updates can be performed separately by observing the effect of the sail on the trajectory, and the torque model can be refined using those solar force updates. This process met the needs of the NEA Scout mission and can be adapted to characterize the solar torque for other missions with different sails.

solar sail↗

Solar Sail Torque Model Characterization for the Near Earth Asteroid Scout Mission

Near Earth Asteroid Scout (NEA Scout) was a mission to test solar sail propulsion for orbital transfer from cislunar space to flyby and image an asteroid. One of the goals of the mission was to characterize the solar torque on the sail to ensure successful attitude control for the orbit transfer and imaging the asteroid. The simulation used to develop the flight attitude control software uses the generalized model for solar sails, a tensor equation of the forces and torques on sails of arbitrary shape. Rios-Reyes and Scheeres developed a general process to update the torque tensor coefficients using estimates of sail torque over a range of directions to the sun. Their process was adapted and implemented for the specific case of NEA Scout using spacecraft telemetry collected during sail characterization maneuvers in combination with simulation models and parameters. The NEA Scout maneuvers were limited to the operating range of the mission and constraints of the control hardware and allowed safe testing of each attitude before proceeding to the next. The NEA Scout reaction wheel speeds are used to measure accumulated momentum, while the Active Mass Translator (AMT) position is used to subtract out the torque from the center of mass crossed with the sail force and isolate the torque from only the sail shape. The process was tested by running attitude control simulations of the characterization maneuvers, generating simulated telemetry, estimating the solar torques, then using a least squares estimating the solar torque coefficients using least-squares and then performing a least-squares fit to the solar torque tensor coefficients. These estimated coefficients were tested by evaluating the solar torques under the same conditions as the simulated telemetry and comparing to the true simulated torques. Solar force model updates can be performed separately by observing the effect of the sail on the trajectory, and the torque model can be refined using those solar force updates. This process met the needs of the NEA Scout mission and can be adapted to characterize the solar torque for other missions with different sails.

solar sail↗

Surprising similarities in model and observational aerosol radiative forcing estimates

Abstract. The radiative forcing from aerosols (particularly through their interaction with clouds) remains one of the most uncertain components of the human forcing of the climate. Observation-based studies have typically found a smaller aerosol effective radiative forcing than in model simulations and were given preferential weighting in the Intergovernmental Panel on Climate Change (IPCC) Fifth Assessment Report (AR5). With their own sources of uncertainty, it is not clear that observation-based estimates are more reliable. Understanding the source of the model and observational differences is thus vital to reduce uncertainty in the impact of aerosols on the climate. These reported discrepancies arise from the different methods of separating the components of aerosol forcing used in model and observational studies. Applying the observational decomposition to global climate model (GCM) output, the two different lines of evidence are surprisingly similar, with a much better agreement on the magnitude of aerosol impacts on cloud properties. Cloud adjustments remain a significant source of uncertainty, particularly for ice clouds. However, they are consistent with the uncertainty from observation-based methods, with the liquid water path adjustment usually enhancing the Twomey effect by less than 50 %. Depending on different sets of assumptions, this work suggests that model and observation-based estimates could be more equally weighted in future synthesis studies.

54 ENVIRONMENTAL SCIENCES↗

Chain Dynamics in Magnetorheological Suspensions

Magnetorheological (MR) suspensions are composed of colloidal particles which acquire dipole moments when subjected to an external magnetic field. At sufficient field strengths and concentrations, the dipolar particles rapidly aggregate to form long chains. Subsequent lateral cross-linking of the dipolar chains is responsible for a rapid liquid-to-solid-like rheological transition. The unique, magnetically-activated rheological properties of MR suspensions make them ideal for interfacing mechanical systems to electronic controls. Additionally, the ability to experimentally probe colloidal suspensions interacting through tunable anisotropic potentials is of fundamental interest. Our current experimental work has focused on understanding the fluctuations of dipolar chains. It has been proposed by Halsey and Toor (HT) that the strong Landau-Peierls thermal fluctuations of dipolar chains could be responsible for long-range attractions between chains. Such interactions will govern the long-time relaxation of MR suspensions. We have synthesized monodisperse neutrally buoyant MR suspensions by density matching stabilized ferrofluid emulsion droplets with D2O. This allows us to probe the dynamics of the dipolar chains using light scattering without gravitational, interfacial, and polydispersity effects to resolve the short-wavelength dynamics of the dipolar chains. We used diffusing wave spectroscopy to measure these dynamics. The particle displacements at short times that show an independence to the field strength, but at long times exhibit a constrained, sub-diffusive motion that slows as the dipole strength is increased. The experiments are in good qualitative agreement with Brownian dynamics simulations of dipolar chains. Although there have been several important and detailed studies of the structure and interactions in MR suspensions, there has not been conclusive evidence that supports or contradicts the HT model prediction that long-range interactions exist between fluctuating chains of dipolar particles. Resolving this issue would contribute greatly to the understanding of these interesting and important materials. We have begun to test the predictions of the HT model by both examining the dynamics of individual chains and by measuring the forces between dipolar chains directly to accurately and quantitatively assess the interactions that they experience. To do so, we employ optical trapping techniques and video-microscopy to manipulate and observe our samples on the microscopic level. With these techniques, it is possible to observe chains that are fluctuating freely in three-dimensions, independent of interfacial effects. More importantly, we are able to controllably observe the interactions of two chains at various separations to measure the force-distance profile. The techniques also allow us to study the mechanical properties of individual chains and chain clusters. Our work to this point has focused on reversibly-formed dipolar chains due to field induced dipoles where the combination of this chaining, the dipolar forces, and the hydrodynamic interactions that dictate the rheology of the suspensions. One can envision, however, many situations where optical, electronic, or rheological behavior may be optimized with magneto-responsive anisotropic particles. Chains of polarizable particles may have the best properties as they can coil and flex in the absence of a field and stiffen and orient when a field is applied. We have recently demonstrated a synthesis of stable, permanent paramagnetic chains by both covalently and physically linking paramagnetic colloidal particles. The method employed allows us to create monodisperse chains of controlled length. We observed the stability, field-alignment, and rigidity of this new class of materials. The chains may exhibit unique rheological properties in an applied magnetic field over isotropic suspensions of paramagnetic particles. They are also useful rheological models as bead-spring systems. These chains form the basis for our current experiments with optical traps.

Gast, A. P.↗

Biophysical and Structural Features of αβT ‐Cell Receptor Mechanosensing: A Paradigmatic Shift in Understanding T‐Cell Activation

ABSTRACT αβT cells protect vertebrates against many diseases, optimizing surveillance using mechanical force to distinguish between pathophysiologic cellular alterations and normal self‐constituents. The multi‐subunit αβT‐cell receptor (TCR) operates outside of thermal equilibrium, harvesting energy via physical forces generated by T‐cell motility and actin‐myosin machinery. When a peptide‐bound major histocompatibility complex molecule (pMHC) on an antigen presenting cell is ligated, the αβTCR on the T cell leverages force to form a catch bond, prolonging bond lifetime, and enhancing antigen discrimination. Under load, the αβTCR undergoes reversible structural transitions involving partial unfolding of its clonotypic immunoglobulin‐like (Ig) domains and coupled rearrangements of associated CD3 subunits and structural elements. We postulate that transitions provide critical energy to initiate the signaling cascade via induction of αβTCR quaternary structural rearrangements, associated membrane perturbations, exposure of CD3 ITAMs to phosphorylation by non‐receptor tyrosine kinases, and phase separation of signaling molecules. Understanding force‐mediated signaling by the αβTCR clarifies long‐standing questions regarding αβTCR antigen recognition, specificity and affinity, providing a basis for continued investigation. Future directions include examining atomistic mechanisms of αβTCR signal initiation, performance quality, tissue compliance adaptability, and T‐cell memory fate. The mechanotransduction paradigm will foster improved rational design of T‐cell based vaccines, CAR‐Ts, and adoptive therapies.

Immunology↗

Quantitative phase separation in multiferroic Bi{sub 0.88}Sm{sub 0.12}FeO{sub 3} ceramics via piezoresponse force microscopy

BiFeO{sub 3} (BFO) is a classical multiferroic material with both ferroelectric and magnetic ordering at room temperature. Doping of this material with rare-earth oxides was found to be an efficient way to enhance the otherwise low piezoelectric response of unmodified BFO ceramics. In this work, we studied two types of bulk Sm-modified BFO ceramics with compositions close to the morphotropic phase boundary (MPB) prepared by different solid-state processing methods. In both samples, coexistence of polar R3c and antipolar P{sub bam} phases was detected by conventional X-ray diffraction (XRD); the non-polar P{sub nma} or P{sub bnm} phase also has potential to be present due to the compositional proximity to the polar-to-non-polar phase boundary. Two approaches to separate the phases based on the piezoresponse force microscopy measurements have been proposed. The obtained fractions of the polar and non-polar/anti-polar phases were close to those determined by quantitative XRD analysis. The results thus reveal a useful method for quantitative determination of the phase composition in multi-phase ceramic systems, including the technologically most important MPB systems.

36 MATERIALS SCIENCE↗

Photoelectrochemical Imaging of Charge Separation between MoS 2 Triangles and Insulating SiO 2 Support

The role of the insulating support in photocatalysis is poorly understood. Using high-resolution photo-scanning electrochemical microscopy (photo-SECM), we observed significant spatial charge separation in few-layer-thick molybdenum disulfide (MoS 2 ) triangles attached to a SiO 2 substrate. Spatially resolved surface photovoltage (SPV) measurements revealed that photogenerated holes migrate from MoS 2 to the SiO 2 surface and travel laterally over distances exceeding 2 μm, driven by the builtin electric field of ~1.7 kV/cm. In thicker and less uniform flakes, the charge separation is dominated by internal driving forces within MoS 2 , without significant contribution from SiO 2 . These findings underscore the importance of insulator–semiconductor interactions for effective charge separation, suggesting a new strategy for optimizing photocatalytic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Aerosol Direct, Indirect, Semidirect, and Surface Albedo Effects from Sector Contributions Based on the IPCC AR5 Emissions for Preindustrial and Present-day Conditions

The anthropogenic increase in aerosol concentrations since preindustrial times and its net cooling effect on the atmosphere is thought to mask some of the greenhouse gas-induced warming. Although the overall effect of aerosols on solar radiation and clouds is most certainly negative, some individual forcing agents and feedbacks have positive forcing effects. Recent studies have tried to identify some of those positive forcing agents and their individual emission sectors, with the hope that mitigation policies could be developed to target those emitters. Understanding the net effect of multisource emitting sectors and the involved cloud feedbacks is very challenging, and this paper will clarify forcing and feedback effects by separating direct, indirect, semidirect and surface albedo effects due to aerosols. To this end, we apply the Goddard Institute for Space Studies climate model including detailed aerosol microphysics to examine aerosol impacts on climate by isolating single emission sector contributions as given by the Coupled Model Intercomparison Project Phase 5 (CMIP5) emission data sets developed for Intergovernmental Panel on Climate Change (IPCC) AR5. For the modeled past 150 years, using the climate model and emissions from preindustrial times to present-day, the total global annual mean aerosol radiative forcing is -0.6 W/m(exp 2), with the largest contribution from the direct effect (-0.5 W/m(exp 2)). Aerosol-induced changes on cloud cover often depends on cloud type and geographical region. The indirect (includes only the cloud albedo effect with -0.17 W/m(exp 2)) and semidirect effects (-0.10 W/m(exp 2)) can be isolated on a regional scale, and they often have opposing forcing effects, leading to overall small forcing effects on a global scale. Although the surface albedo effects from aerosols are small (0.016 W/m(exp 2)), triggered feedbacks on top of the atmosphere (TOA) radiative forcing can be 10 times larger. Our results point out that each emission sector has varying impacts by geographical region. For example, the single sector most responsible for a net positive radiative forcing is the transportation sector in the United States, agricultural burning and transportation in Europe, and the domestic emission sector in Asia. These sectors are attractive mitigation targets.

Bauer, Susanne E.↗

Ductile adhesive elastomers with force-triggered ultra-high adhesion strength

Elastomers play a vital role in many forthcoming advanced technologies in which their adhesive properties determine materials’ interface performance. Despite great success in improving the adhesive properties of elastomers, permanent adhesives tend to stick to the surfaces prematurely or result in poor contact depending on the installation method. Thus, elastomers with on-demand adhesion that is not limited to being triggered by UV light or heat, which may not be practical for scenarios that do not allow an additional external source, provide a solution to various challenges in conventional adhesive elastomers. Herein, we report a novel, ready-to-use, ultra high-strength, ductile adhesive elastomer with an on-demand adhesion feature that can be easily triggered by a compression force. The precursor is mainly composed of a capsule-separated, two-component curing system. After a force-trigger and curing process, the ductile adhesive elastomer exhibits a peel strength and a lap shear strength of 1.2 × 10 4 N m -1 and 7.8 × 10 3 kPa, respectively, which exceed the reported values for advanced ductile adhesive elastomers. The ultra-high adhesion force is attributed to the excellent surface contact of the liquid-like precursor and to the high elastic modulus of the cured elastomer that is reinforced by a two-phase design. In conclusion, incorporation of such on-demand adhesion into an elastomer enables a controlled delay between installation and curing so that these can take place under their individual ideal conditions, effectively reducing the energy cost, preventing failures, and improving installation processes.

36 MATERIALS SCIENCE↗

Large-scale anisotropy in stably stratified rotating flows

We present results from direct numerical simulations of the Boussinesq equations in the presence of rotation and/or stratification, both in the vertical direction. The runs are forced isotropically and randomly at small scales and have spatial resolutions of up to $1024^3$ grid points and Reynolds numbers of $\approx 1000$. We first show that solutions with negative energy flux and inverse cascades develop in rotating turbulence, whether or not stratification is present. However, the purely stratified case is characterized instead by an early-time, highly anisotropic transfer to large scales with almost zero net isotropic energy flux. This is consistent with previous studies that observed the development of vertically sheared horizontal winds, although only at substantially later times. However, and unlike previous works, when sufficient scale separation is allowed between the forcing scale and the domain size, the total energy displays a perpendicular (horizontal) spectrum with power law behavior compatible with $\sim k_\perp^{-5/3}$, including in the absence of rotation. In this latter purely stratified case, such a spectrum is the result of a direct cascade of the energy contained in the large-scale horizontal wind, as is evidenced by a strong positive flux of energy in the parallel direction at all scales including the largest resolved scales.

17 WIND ENERGY↗

Surface inhomogeneities and the electronic phase separated states in thin films of La{sub 0.35}Pr{sub 0.35}Ca{sub 0.3}MnO{sub 3}

We have studied the effects of film thickness and surface inhomogeneities on the fluid and static phase separated states of La{sub 0.35}Pr{sub 0.35}Ca{sub 0.3}MnO{sub 3} films grown on LaAlO{sub 3} and SrTiO{sub 3} substrates which provide compressive and tensile strain, respectively. The shapes and areas of the resistance versus magnetic field hysteresis loops were used to identify the type of phase separated state in the films. Atomic force microscopy revealed an increase of the relative surface roughness of the films with a decreasing thickness. The resultant distribution of the strain produces a dramatic enhancement of the inhomogeneous electronic phase separation as well as large changes in the dependence of the resistivity on magnetic field in the thinnest films deposited on both types of substrates. In contrast to thick films, the static phase separated state in the thinnest films is more inhomogeneous than the fluid phase separated one.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Calibration and Data Analysis of the MC-130 Air Balance

Design, calibration, calibration analysis, and intended use of the MC-130 air balance are discussed. The MC-130 balance is an 8.0 inch diameter force balance that has two separate internal air flow systems and one external bellows system. The manual calibration of the balance consisted of a total of 1854 data points with both unpressurized and pressurized air flowing through the balance. A subset of 1160 data points was chosen for the calibration data analysis. The regression analysis of the subset was performed using two fundamentally different analysis approaches. First, the data analysis was performed using a recently developed extension of the Iterative Method. This approach fits gage outputs as a function of both applied balance loads and bellows pressures while still allowing the application of the iteration scheme that is used with the Iterative Method. Then, for comparison, the axial force was also analyzed using the Non-Iterative Method. This alternate approach directly fits loads as a function of measured gage outputs and bellows pressures and does not require a load iteration. The regression models used by both the extended Iterative and Non-Iterative Method were constructed such that they met a set of widely accepted statistical quality requirements. These requirements lead to reliable regression models and prevent overfitting of data because they ensure that no hidden near-linear dependencies between regression model terms exist and that only statistically significant terms are included. Finally, a comparison of the axial force residuals was performed. Overall, axial force estimates obtained from both methods show excellent agreement as the differences of the standard deviation of the axial force residuals are on the order of 0.001 % of the axial force capacity.

Booth, Dennis↗

Exploring Responses of Contact Kelvin Probe Force Microscopy in Triple-Cation Double-Halide Perovskites

Hybrid organic–inorganic perovskite (HOIP) solar cells have undergone unprecedentedly rapid improvement in power conversion efficiencies during the last decade, but controversy remains regarding the role of local phenomena and heterogeneity in grain by grain. These challenges in turn necessitate understanding the fundamental mechanisms operating at individual grains and exploring how these mechanisms give rise to the collective behaviors of the films. Although numerous efforts have targeted local phenomena in these materials using classical scanning probe microscopy modalities, the measurements remain difficult to interpret due to intrinsic coupling between possible ferroelectric, ion migration, bulk and surface electrochemical phenomena, and the effects of light on these behaviors. Here, we explore the electromechanical responses in (Cs 0.05 FA 0.85 MA 0.15 )Pb(I 0.85 Br 0.15 ) 3 perovskite thin film in the dark and under illumination using band excitation-piezoresponse force microscopy (BE-PFM). To identify and separate ferroic, electrostatic, and electrochemical responses, we utilize contact-Kelvin probe force microscopy (cKPFM). The cKPFM responses show weak variability with morphological features in the dark, while such variability significantly increases under illumination. Deconvolution of the cKPFM responses via principal component analysis (PCA) shows heterogeneity in grain to grain possibly due to variation in migration and segregation of halide ions in mixed perovskites at specific grains. Further, we propose an electrostatic mechanism based on the physics of semiconductors, which can directly link the observed cKPFM behaviors with the ionic and electronic density of states (DOS) and their time dynamics. Here, these findings suggest that cKPFM is a powerful probe of local ionic behaviors on the nanoscale, both in HOIPs and other materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

OC6 Phase Ia Definition Document: Validation of Nonlinear Hydrodynamic Loading on the DeepCwind Semisubmersible

The objective of OC6 Phase I is to investigate the persistent under-prediction (about 20% on average) of the structural loads in the OC5-DeepCwind floating semisubmersible wind system, as observed within the previous OC5 Phase II project. The OC5 results indicate that much of this under-prediction originates from the low-frequency response of the system at the surge/pitch natural frequencies, resulting from nonlinear hydrodynamic loading and/or overprediction of hydrodynamic damping. This work package therefore focuses on better understanding this low-frequency response behavior, the applicability of computational-fluid-dynamics (CFD) models and engineering-level hydrodynamic models for predicting the nonlinear hydrodynamic loading, and the level of uncertainty in the measured response characteristics. To address these objectives, two experimental campaigns were developed and performed in 2017 and 2018 by a sub-group of the OC5 project: Floating test campaign: A simplified OC5-DeepCwind semisubmersible model (no turbine, rigid tower) was moored to three taut-spring lines and subjected to motion decay and wave tests (regular and irregular waves), during which motion amplitudes of the model were measured (see Figure 1a). The purpose of this test campaign was to examine the repeatability of the low-frequency response of the system to wave excitation and determine the level of uncertainty in the response behavior.Constrained test campaign: The same model, but without the tower present, was fixed to a carriage and subjected to towing, forced oscillation and wave tests (regular and irregular waves), during which forces exerted upon the model were measured (see Figure 1b). The purpose of this test campaign was to examine the hydrodynamic loading contributions by separating the wave excitation and radiation forces. Both model test campaigns were performed in the concept basin of the Maritime Research Institute Netherlands (MARIN) in Wageningen, the Netherlands and the first test was within the framework of the MARINET2 project. Both experimental campaigns were examined within Phase Ia of the OC6 project. The purpose of this report is to supply the needed information to participants of the OC6 project to build and simulate the experimental campaigns.

17 WIND ENERGY↗

Machine-Learned Force Field Modeling of Metal Organic Frameworks for CO2 Direct Air Capture

To cope with legacy greenhouse gas emissions and to achieve net-zero emissions by 2050, the U.S. Department of Energy (DOE) is funding efforts to develop direct air capture (DAC), a method for removing CO2 directly from air. Metal organic frameworks (MOFs) have been studied as DAC sorbent materials because of their structural and chemical diversity. Thermodynamic calculations using classical force fields are often used to screen MOFs for their performance in separations such as CO2 capture. Machine-learned force fields (MLFFs) can use machine learning to form quantitative relationships between a material’s chemical structure and the forces and energies predicted by more accurate quantum mechanical calculations, such as dispersion-corrected density functional theory (DFT). These descriptions of forces and energies can be used to improve the accuracy of adsorption calculations. In this work, MLFF models were developed for MOFs to achieve DFT-level accuracy for the forces and energies associated with MOF flexibility and CO2 adsorption. These methods were parametrized based on thousands of DFT calculations of CO2 in flexible MOFs and used to predict MOF structural properties as well as CO2 adsorption properties.

Findley, John↗

Machine Learned Force Field Modeling of Metal Organic Frameworks for CO2 Direct Air Capture

Direct air capture (DAC) is a method for removing CO2 directly from air. Metal organic frameworks (MOFs) have been studied as DAC sorbent materials because of their structural and chemical diversity. Thermodynamic calculations using classical force fields are often used to evaluate MOFs for their performance in separations such as CO2 capture. Machine-learned force fields (MLFFs) can use machine learning to form quantitative relationships between a material’s chemical structure and the forces and energies predicted by more accurate quantum mechanical calculations, such as dispersion-corrected density functional theory (DFT). These descriptions of forces and energies can be used to improve the accuracy of adsorption calculations. In this work, classical models were used to pre-screen MOFs for CO2 capture. DFT calculations were then used to examine the adsorption mechanism. Next, MLFF models were developed for MOFs to achieve DFT-level accuracy for the forces and energies associated with MOF flexibility and CO2 adsorption. These methods were parametrized based on thousands of DFT calculations of CO2 in flexible MOFs and used to predict MOF structural properties as well as CO2 adsorption properties.

Findley, John↗