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DOE OSTI2025

Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum Interface

A computationally efficient and transferable approach for modeling reactions at metal/water interfaces could significantly accelerate our understanding and ultimately the development of new catalytic transformations, particularly in the context of the emerging field of biomass conversion. Here, we present a parametrization of Pt–X (X = H, O, C) density-functional tight-binding (DFTB) for addressing this need. We first constructed Pt–H, Pt–O, and Pt–C repulsive potential splines. These pairwise parameters were then augmented to include many-body interactions using the Chebyshev Interaction Model for Efficient Simulation (ChIMES). We compare the geometrical and energetic performances of both DFTB and DFTB/ChIMES methods with DFT reference data across a variety of organic molecules at the platinum surface from nanoparticles to single-crystal surfaces. DFTB shows limited transferability between extended crystal surfaces and small nanoparticles. This transferability is significantly improved through the introduction of three-body interactions with Pt in DFTB/ChIMES, which provides consistent results across various systems, with reductions in the RMSD from around 30 kcal/mol in DFTB to around 10 kcal/mol. We demonstrate the stability and reliability of the obtained parameters by performing metadynamic simulations for the adsorption of phenol on Pt(111). We observe that DFTB itself is undersolvating the surface, leading to only one or two chemisorbed water molecules in a c(4 × 6) unit cell. In contrast, DFTB/ChIMES leads to a coverage of about 0.5 ML and successfully captures the chemisorbed mode of phenol at both the solid/liquid and the solid/gas interfaces. Furthermore, in agreement with experimental measurements, the adsorption at the solid/liquid interface is significantly weaker than that at the solid/gas interface. As a result, we highlight that even with DFTB, where we can accumulate dynamics for more than 1 ns for a given system, the simulations are not fully converged.

Adsorption↗

DOE OSTI2020

Connecting Hindered Transport in Porous Media across Length Scales: From Single-Pore to Macroscopic

Hindered mass transport is widely observed in various porous media, including filtration membranes and porous rocks. However, there is no universal model capable of predicting transport in porous media due to the heterogeneity of porous structures and the complexity of the underlying microscopic mechanisms, including electrostatic and hydrodynamic effects. Here, we used a highly ordered porous medium (i.e. a silica inverse opal film) as a model system to directly explore the effects of geometric parameters (i.e. pore size, pore throat size and tracer particle size) and microscopic interaction parameters (e.g. controlled by ionic strength) on nanoparticle transport in porous environments using three-dimensional single-particle tracking. We found a linear scaling relation between the macroscopic diffusion coefficient and microscopic diffusion behaviors and a combination of parameters associated with microscopic features and phenomena, including both geometric effects and particle-level interactions. The proportionality coefficient relating micro and macro behaviors was complex and related to the connectivity of the matrix and pore-size variation, which could lead to tortuous diffusion pathways, hindering macroscopic transport. Furthermore, these findings provide important insights into nanoparticles and macromolecules transport in various porous media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Microphysics Dominates Sub‐Cloud Rain Evaporation in Trade Cumuli Over Barbados

This study investigates the microphysical and thermodynamic influences on North Atlantic trade-cumulus rain evaporation in the sub-cloud layer over Barbados from January to November 2020. Using radar observations and a 1-D model, the results reveal that microphysical properties, namely geometric mean diameter (D g ) and raindrop concentration, primarily control evaporation processes under conditions of limited thermodynamic variability. Thermodynamic factors like cloud base height and relative humidity exert a smaller influence due to their narrow observed ranges. Small D g leads to rapid increases in rain evaporation fraction (REF), as small drops evaporate completely, while larger D g yields slower, more gradual REF changes. Frequent weak-rain cases reduce the mean evaporation flux, whereas infrequent intense-rain events substantially enhance it. These findings highlight the pivotal role of microphysical variability in shaping sub-cloud evaporation in this trade cumulus regime, while thermodynamic effects may be more important in other environments.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Ground state of the Fe( ii )-porphyrin model system corresponds to quintet: a DFT and DMRG-based tailored CC study

Fe( ii )-porphyrins play an important role in many reactions, due to their closely lying spin states. We present a thorough study of a Fe( ii )-porphyrin model system, in which we examine how the geometrical parameters influence its spin state ordering.

Antalík, Andrej↗

DOE OSTI2026

Novel approach to general curvilinear coordinates for plasma fluid applications

In general geometry, plasma fluid equations include nonlinear geometric sources associated with fictitious forces, which pose significant challenges to computer simulations. We reformulate the plasma fluid hierarchy to rigorously preserve geometry and conservation properties critical to numerical simulations, while concealing the geometric sources. In their discrete form, the reformulated models conserve mass, angular momentum, and energy naturally, by simple analogy with the continuum equations. These conservation properties have minimal requirements in discrete space, namely, the anti-symmetry of the first derivative and the orthogonality of the scalar and cross products. By decoupling magnetic geometry, coordinate systems, and numerical discretization, this enables maximum flexibility while preserving physics fidelity. As a testbed, we apply the novel representation to the resistive magnetohydrodynamic system, which involves a complete set of curvilinear operations. We verify the correctness of the approach using steady state liquid metal flows and the classic Orszag–Tang vortex.

Halpern, Federico D. [General Atomics, San Diego, ↗

DOE OSTI2024

Field-controlled dynamics of skyrmions and monopoles

Magnetic monopoles, despite their ongoing experimental search as elementary particles, have inspired the discovery of analogous excitations in condensed matter systems. In chiral condensed matter systems, emergent monopoles are responsible for the onset of transitions between topologically distinct states and phases, such as in the case of transitions from helical and conical phase to A-phase comprising periodic arrays of skyrmions. By combining numerical modeling and optical characterizations, we describe how different geometrical configurations of skyrmions terminating at monopoles can be realized in liquid crystals and liquid crystal ferromagnets. We demonstrate how these complex structures can be effectively manipulated by external magnetic and electric fields. Furthermore, we discuss how our findings may hint at similar dynamics in other physical systems and their potential applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

danish

Danish is a forward modeling package for curvature wavefront sensing in the geometric limit.

Meyers, JoshuaE.↗

NASA NTRS1973

Critical configurations (determinantal loci) for range and range difference satellite networks

The observational modes of Geometric Satellite Geodesy are discussed. The geometrical analysis of the problem yielded a regression model for the adjustment of the observations along with a suitable and convenient metric for the least-squares criterion. The determinantal loci (critical configurations) for range networks are analyzed. An attempt is made to apply elements of the theory of variants for this purpose. The use of continuously measured range differences for loci determination is proposed.

Tsimis, E.↗

NASA NTRS1977

OSO-7 hard X-ray observations of 3U 0352+30 = X Persei

Results are reported for OSO 7 observations of 3U 0352+30 (X Per) over the energy range from 7 to 110 keV. It is found that this source has either a hard power-law spectrum or a thermal bremsstrahlung spectrum over the observed energy range, indicating that X Per may be the prototype of a new class of weak galactic hard X-ray sources. The data are shown to be consistent with spectra calculated for accretion onto a degenerate dwarf of at least 1 solar mass. Geometrical and dynamical constraints are considered for a model in which an accreting degenerate dwarf is in a close orbit about the primary of X Per, and it is concluded that such a model is not ruled out at present. It is suggested that X-ray sources associated with Be stars may make a significant contribution to the diffuse hard X-ray background in the galactic plane.

Mushotzky, R. F.↗

NASA NTRS1979

Exploratory studies of the cruise performance of upper surface blown configurations: Experimental program, high-speed pressure tests

Basic pressure data are presented which was obtained from an experimental study of upper-surface blown configurations at cruise. The high-speed (subsonic) experimental work, studying the aerodynamic effects of wing-nacelle geometric variations, was conducted around semi-span model configurations composed of diversified, interchangeable components. Power simulation was provided by high-pressure air ducted through closed forebody nacelles. Nozzle geometry was varied across size, exit aspect ratio, exit position and boattail angle. Both 3-D force and 2-D pressure measurements were obtained at cruise Mach numbers from 0.5 to 0.8 and at nozzle pressure ratios up to about 3.0. The experimental investigation was supported by an analytical synthesis of the system using a vortex lattice representation with first-order power effects. Results are also presented from a compatibility study in which a short-haul transport is designed on the basis of the aerodynamic findings in the experimental study as well as acoustical data obtained in a concurrent program. High-lift test data are used to substantiate the projected performance of the selected transport design.

Braden, J. A.↗

NASA NTRS1980

Exploratory studies of the cruise performance of upper surface blown configurations

The data and major conclusions obtained from an experimental/analytical study of upper-surface blown (USB) configurations at cruise are summarized. The high-speed (subsonic) experimental work, studying the aerodynamic effects of wing-nacelle geometric variations, was conducted around semi-span model configurations composed of diversified, interchangeable components. Power simulation was provided by high pressure air ducted through closed forebody nacelles. Nozzle geometry was varied across size, exit aspect ratio, exit position and boattail angle. Both 3-D force and 2-D pressure measurements were obtained at cruise Mach numbers from 0.5 to 0.8 and at nozzle pressure ratios up to about 3.0. The experimental investigation was supported by an analytical synthesis of the system using a vortex lattice representation with first-order power effects. Results are also presented from a compatibility study in which a short-haul transport is designed on the basis of the aerodynamic findings in the experimental study as well as acoustical data obtained in a concurrent program. High-lift test data are used to substantiate the projected performance of the selected transport design.

Braden, J. A.↗

NASA NTRS1979

An experimental and analytical investigation of the rail shear-test method as applied to composite materials

This report presents the results from an experimental and analytical investigation of the stress distributions occurring in a rail shear test. The effects of non-uniform stresses induced by differential thermal expansion, rail flexibility and specimen aspect ratio on measured shear modulus and ultimate strength of composite laminates are shown. A two-dimensional linearly elastic finite element model was used to analytically determine how various geometric parameters influenced the magnitude and distribution of inplane normal and shear stresses in a tensile rail shear specimen. Rail shear tests were conducted at room temperature and 589 K (600 F) on selected graphite-polyimide composite laminates using two titanium rail configurations. The analysis and test methods are discussed, and the results of the effects of the various parameters on shear modulus and ultimate strength are presented.

Garcia, R.↗

NASA NTRS1981

Application of Computer Axial Tomography (CAT) to measuring crop canopy geometry

The feasibility of using the principles of computer axial topography (CAT) to quantify the structure of crop canopies was investigated because six variables are needed to describe the position-orientation with time of a small piece of canopy foliage. Several cross sections were cut through the foliage of healthy, green corn and soybean canopies in the dent and full pod development stages, respectively. A photograph of each cross section representing the intersection of a plane with the foliage was enlarged and the air-foliage boundaries delineated by the plane were digitized. A computer program was written and used to reconstruct the cross section of the canopy. The approach used in applying optical computer axial tomography to measuring crop canopy geometry shows promise of being able to provide needed geometric information for input data to canopy reflectance models. The difficulty of using the CAT scanner to measure large canopies of crops like corn is discussed and a solution is proposed involving the measurement of plants one at a time.

Bauer, M. E.↗

NASA NTRS1983

Analogy between fluid cavitation and fracture mechanics

When the stresses imposed on a fluid are sufficiently large, rupture or cavitation can occur. Such conditions can exist in many two-phase flow applications, such as the choked flows, which can occur in seals and bearings. Nonspherical bubbles with large aspect ratios have been observed in fluids under rapid acceleration and high shear fields. These bubbles are geometrically similar to fracture surface patterns (Griffith crack model) existing in solids. Analogies between crack growth in solid and fluid cavitation are proposed and supported by analysis and observation (photographs). Healing phenomena (void condensation), well accepted in fluid mechanics, have been observed in some polymers and hypothesized in solid mechanics. By drawing on the strengths of the theories of solid mechanics and cavitation, a more complete unified theory can be developed.

Hendricks, R. C.↗

NASA NTRS1984

Inhomogeneous models of Titan's aerosol distribution

A model of Titan's aerosol is presented which allows the particle size to vary with height. The model assumes a refractive index appropriate to an ethylene polymer and a mass flux independent of height equal to the value derived from laboratory measurements. The free parameters of the model are determined by fitting to the observed geometric albedo at 4000 and 6000 A. A methane spectrum is derived which is in excellent agreement with observations. An aerosol optical depth of about 5 is found in the visible, with the particle radius varying from 0.01 to 8 microns. The presence of an optically thick methane cloud at the temperature minimum is indicated.

Podolak, M.↗

NASA NTRS1983

The 3-D inelastic analysis methods for hot section components (base program)

The objective of this program is to produce a series of new computer codes that permit more accurate and efficient three dimensional inelastic analysis of selected hot section components - combustor liners, turbine blades and turbine vanes. The computer codes embody a progression of mathematical models and are streamlined to take advantage of geometrical features, loading conditions, and forms of material response that distinguish each group of selected components.

Todd, E. S.↗

NASA NTRS1985

Aeroelastic considerations for torsionally soft rotors

A research study was initiated to systematically determine the impact of selected blade tip geometric parameters on conformable rotor performance and loads characteristics. The model articulated rotors included baseline and torsionally soft blades with interchangeable tips. Seven blade tip designs were evaluated on the baseline rotor and six tip designs were tested on the torsionally soft blades. The designs incorporated a systemmatic variation in geometric parameters including sweep, taper, and anhedral. The rotors were evaluated in the NASA Langley Transonic Dynamics Tunnel at several advance ratios, lift and propulsive force values, and tip Mach numbers. A track sensitivity study was also conducted at several advance ratios for both rotors. Based on the test results, tip parameter variations generated significant rotor performance and loads differences for both baseline and torsionally soft blades.

Mantay, W. R.↗

NASA NTRS1986

Aeroelastic considerations for torsionally soft rotors

Mantay, W. R.↗