Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “INTERACTIONS”

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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Incorporating Lanthanum into Mesoporous Silica Foam Enhances Enzyme Immobilization and the Activity of Penicillin G Acylase Due to Lewis Acid-Base Interactions

Penicillin G acylase (PGA) has been immobilized on a lanthanum-incorporated mesostructured cellular foam (La-MCF) support by using the interaction between the strong Lewis acid sites on the surface of La-MCF and the free amino groups of lysine residues of PGA. The La-MCF support was successfully synthesized in situ through the addition of a citric acid (CA) complexant. The results of pyridine-IR spectroscopy show the presence of strong Lewis acid sites on the surface of the prepared La-MCF (with CA), attributed to the incorporation of lanthanum species into the framework of MCF. Through interaction with the strong Lewis acid sites, the enzymes can be firmly immobilized on the surface of the support. The results indicate that PGA/La-MCF (with CA) exhibits a high specific activity and greatly enhanced operational stability. For the hydrolysis of penicillin G potassium salt, the initial specific activity of PGA/La-MCF (with CA) reaches 10023 U/g. Finally, even after being recycled 10 times, PGA/La-MCF (with CA) retains 89 % of its initial specific activity, much higher than the 77 % of PGA/Si-MCF.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Genetically Encoded Crosslinking Enables Identification of Multivalent Ubiquitin‐Deubiquitylating Enzyme Interactions

Abstract Ubiquitin (Ub) proteoforms control nearly every aspect of eukaryotic cell biology through their diversity. Inspired by the widely used Ub C‐terminal electrophiles (Ub−E), here we report the identification of multivalent binding of Ub with deubiquitylating enzymes (Dubs) using genetic code expansion (GCE) and crosslinking mass spectrometry. While the Ub−Es only gather structural information with the S1 Dub sites, we demonstrate that GCE of Ub with p‐benzoyl‐L‐phenylalanine enables identification of interaction modes beyond the S1 site with a panel of Dubs of both eukaryotic and prokaryotic origin. Collectively, this represents the next generation of Ub‐based affinity probes with a unique ability to unravel Ub interaction landscapes beyond what is afforded by cysteine‐based chemistries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Amino Acid Residues Controlling Domain Interaction and Interdomain Electron Transfer in Cellobiose Dehydrogenase

The function of cellobiose dehydrogenase (CDH) in biosensors, biofuel cells, and as a physiological redox partner of lytic polysaccharide monooxygenase (LPMO) is based on its role as an electron donor. Before donating electrons to LPMO or electrodes, an interdomain electron transfer from the catalytic FAD-containing dehydrogenase domain to the electron shuttling cytochrome domain of CDH is required. This study investigates the role of two crucial amino acids located at the dehydrogenase domain on domain interaction and interdomain electron transfer by structure-based engineering. The electron transfer kinetics of wild-type Myriococcum thermophilum CDH and its variants M309A, R698S, and M309A/R698S were analyzed by stopped-flow spectrophotometry and structural effects were studied by small-angle X-ray scattering. The data show that R698 is essential to pull the cytochrome domain close to the dehydrogenase domain and orient the heme propionate group towards the FAD, while M309 is an integral part of the electron transfer pathway – its mutation reducing the interdomain electron transfer 10-fold. Structural models and molecular dynamics simulations pinpoint the action of these two residues on the domain interaction and interdomain electron transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Structure- and Interaction-Based Design of Anti-SARS-CoV-2 Aptamers

Aptamer selection against novel infections is a complicated and time-consuming approach. Synergy can be achieved by using computational methods together with experimental procedures. In this study, we aim to develop a reliable methodology for a rational aptamer in silico et vitro design. The new approach combines multiple steps: (1) Molecular design, based on screening in a DNA aptamer library and directed mutagenesis to fit the protein tertiary structure; (2) 3D molecular modeling of the target; (3) Molecular docking of an aptamer with the protein; (4) Molecular dynamics (MD) simulations of the complexes; (5) Quantum-mechanical (QM) evaluation of the interactions between aptamer and target with further analysis; (6) Experimental verification at each cycle for structure and binding affinity by using small-angle X-ray scattering, cytometry, and fluorescence polarization. By using a new iterative design procedure, structure- and interaction-based drug design (SIBDD), a highly specific aptamer to the receptor-binding domain of the SARS-CoV-2 spike protein, was developed and validated. The SIBDD approach enhances speed of the high-affinity aptamers development from scratch, using a target protein structure. The method could be used to improve existing aptamers for stronger binding. This approach brings to an advanced level the development of novel affinity probes, functional nucleic acids. It offers a blueprint for the straightforward design of targeting molecules for new pathogen agents and emerging variants.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Exploring Spin‐Orbit Effects in a [Cu 6 Tl] + Nanocluster Featuring an Uncommon Tl−H Interaction

Reaction of [CuH(PPh 3 )] 6 with 1 equiv. of Tl(OTf) results in formation of [Cu 6 TlH 6 (PPh 3 ) 6 ][OTf] ([1]OTf]), which can be isolated in good yields. Variable-temperature 1 H NMR spectroscopy, in combination with density functional theory (DFT) calculations, confirms the presence of a rare Tl−H orbital interaction. According to DFT, the 1 H chemical shift of the Tl-adjacent hydride ligands of [1] + includes 7.7 ppm of deshielding due to spin-orbit effects from the heavy Tl atom. In conclusion, this study provides valuable new insights into a rare class of metal hydrides, given that [1][OTf] is only the third isolable species reported to contain a Tl−H interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Enhancing NO Reduction by CO Over NiO/CeO 2 Catalyst by Optimizing the Metal Oxide–Support Interaction

Noble metal catalysts are widely used in three-way catalysts (TWCs) due to their high efficiency, but their scarcity and high cost drive the need for effective, low-cost alternatives. Here, in this work, a series of NiO/CeO 2 catalysts were engineered by modulating the OH content and crystallite size of the CeO 2 support. This approach yielded Ni species ranging from isolated single atoms to small clusters and larger aggregates, with varied NiO/CeO 2 interaction strengths. Evaluation of their performance in NO reduction by CO, CO oxidation, and the water–gas shift reaction revealed that the NiO/CeO 2 -300 catalyst, featuring small CeO 2 crystallites and highly dispersed NiO clusters, delivered superior activity for NO reduction and CO oxidation. It was demonstrated that small NiO clusters, due to their efficient CO adsorption and activation, were more active than Ni single atoms. Furthermore, the presence of water was found to influence the catalyst stability, with NiO clusters less stable than single atoms likely due to the hydroxylation effect leading to the formation of Ni(OH) 2 . Oxygen storage capacity measurements revealed that performance was governed by a combination of CeO 2 crystallite size and the abundance of NiO/CeO 2 interfaces. These findings demonstrated that the catalytic performance of Ni/CeO 2 systems could be maximized by optimizing the Ni nanostructure and its interaction with CeO 2 support, positioning them as a promising, multifunctional nonprecious alternative for three-way catalysis application.

36 MATERIALS SCIENCE↗
DOE OSTI2024

In Silico Screening of CO 2 –Dipeptide Interactions for Bioinspired Carbon Capture

Carbon capture, sequestration and utilization offers a viable solution for reducing the total amount of atmospheric CO 2 concentrations. On an industrial scale, amine-based solvents are extensively employed for CO 2 capture through chemisorption. Nevertheless, this method is marked by the high cost associated with solvent regeneration, high vapor pressure, and the corrosive and toxic attributes of by-products, such as nitrosamines. An alternative approach is the biomimicry of sustainable materials that have strong affinity and selectivity for CO 2 . Bioinspired approaches, such as those based on naturally occurring amino acids, have been proposed for direct air capture methodologies. In this study, we present a database consisting of 960 dipeptide molecular structures, composed of the 20 naturally occurring amino acids. Furthermore, those structures were analyzed with a novel computational workflow presented in this work that considers certain interaction sites that determine CO 2 affinity. Density functional theory (DFT) and symmetry-adapted perturbation theory (SAPT) computations were performed for the calculation of CO 2 interaction energies, which allowed to limit our search space to 400 unique dipeptide structures. Using this computational workflow, we provide statistical insights into dipeptides and their affinity for CO 2 binding, as well as design principles that can further enhance CO 2 capture through cooperative binding.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Whole plant traits of coastal dune vegetation and implications for interactions with dune dynamics

Abstract Coastal dunes are important protective features against sea level rise and coastal storms. Interactions between dune plant aboveground structures and sediment trapping that allow for dune building and maintenance are well established. More recently, studies documenting belowground biomass for promoting erosion resistance in dominant dune species have been conducted, yet a knowledge gap remains regarding species‐specific characterization of whole plants, specifically with respect to roots, rhizomes, and belowground stems. Our objective was to quantify above‐ and belowground traits of four dominant dune grasses to document the potential for species‐specific effects on dune growth, maintenance, and erosion resistance. We examined above‐ and belowground traits among four prominent dune grasses of the Atlantic and Gulf Coasts of North America: Ammophila breviligulata , Panicum amarum , Spartina patens , and Uniola paniculata . Whole plant samples of each species were collected from the foredune at the US Army Engineer Research and Development Center's Field Research Facility in Duck, North Carolina, USA, and quantified for several above‐ and belowground traits (e.g., stem height, rhizome number and length, root surface area by diameter class, root tensile strength, and mycorrhizal percent infection). Belowground factors known to impact important dune processes, such as rhizome length, mycorrhizal percent infection, and root traits, differed substantially among species. When visualized in multivariate space, all species significantly differed in suites of above‐ and belowground traits. When considering belowground only, Ammophila and Spartina were similar, despite differences in biomass allocation. Species separated along axes related to mycorrhizal association, biomass allocation, and root construction. The four co‐occurring dune grass species were dissimilar in suites of plant traits. Belowground trait differences were driven by those describing root construction, biomass allocation, and mycorrhizal infection. Dissimilarity in above‐ and belowground suites of traits may demonstrate different approaches for surviving the dune environment. Incorporating belowground traits into modeling will enhance predictions of dune response to climate change through interactions between vegetation and dune dynamics that facilitate coastal resistance and resilience.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Interactions Between Diabetes Mellitus and Osteoarthritis: From Animal Studies to Clinical Data

Diabetes mellitus (DM) and osteoarthritis (OA) are commonly known metabolic diseases that affect a large segment of the world population. These two conditions share several risk factors such as obesity and aging; however, there is still no consensus regarding the direct role of DM on OA development and progression. Interestingly, both animal and human studies have yielded conflicting results, with some showing a significant role for DM in promoting OA, while others found no significant interactions between these conditions. In this review, we will discuss preclinical and clinical data that assessed the interaction between DM and OA. We will also discuss possible mechanisms associated with the effect of high glucose on the articular cartilage and chondrocytes. An emerging theme dominates the breath of published work in this area: most of the studies discussed in this review do not take into consideration the role of other factors such as the type of diabetes, age, biological sex, type of animal model, body mass index, and the use of pain medications when analyzing and interpreting data. Therefore, future studies should be more rigorous when designing experiments looking at DM and its effects on OA and should carefully account for these confounding factors, so that better approaches can be developed for monitoring and treating patients at risk of OA and DM.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

A Thermo‐Flow‐Mechanics‐Fracture Model Coupling a Phase‐Field Interface Approach and Thermo‐Fluid‐Structure Interaction

This work proposes a novel approach for coupling non-isothermal fluid dynamics with fracture mechanics to capture thermal effects within fluid-filled fractures accurately. This method addresses critical aspects of calculating fracture width in enhanced geothermal systems, where the temperature effects of fractures are crucial. The proposed algorithm features an iterative coupling between an interface-capturing phase-field fracture method and interface-tracking thermo-fluid-structure interaction using arbitrary Lagrangian–Eulerian coordinates. We use a phase-field approach to represent fractures and reconstruct the geometry to frame a thermo-fluid-structure interaction problem, resulting in pressure and temperature fields that drive fracture propagation. We developed a novel phase-field interface model accounting for thermal effects, enabling the coupling of quantities specific to the fluid-filled fracture with the phase-field model through the interface between the fracture and the intact solid domain. We provide several numerical examples to demonstrate the capabilities of the proposed algorithm. In particular, we analyze mesh convergence of our phase-field interface model, investigate the effects of temperature on crack width and volume in a static regime, and highlight the method's potential for modeling slowly propagating fractures.

fracture↗
DOE OSTI2021

A general framework for substructuring‐based domain decomposition methods for models having nonlocal interactions

Abstract A mathematical framework is provided for a substructuring‐based domain decomposition (DD) approach for nonlocal problems that features interactions between points separated by a finite distance. Here, by substructuring it is meant that a traditional geometric configuration for local partial differential equation (PDE) problems is used in which a computational domain is subdivided into non‐overlapping subdomains. In the nonlocal setting, this approach is substructuring‐based in the sense that those subdomains interact with neighboring domains over interface regions having finite volume, in contrast to the local PDE setting in which interfaces are lower dimensional manifolds separating abutting subdomains. Key results include the equivalence between the global, single‐domain nonlocal problem and its multi‐domain reformulation, both at the continuous and discrete levels. These results provide the rigorous foundation necessary for the development of efficient solution strategies for nonlocal DD methods.

Capodaglio, Giacomo↗
DOE OSTI2020

Surface modification of ZIF ‐90 with triptycene for enhanced interfacial interaction in mixed‐matrix membranes for gas separation

Abstract Zeolite imidazole framework (ZIF‐90) nanoparticles were chemically modified by grafting triptycene moieties. The modified nanoparticles were introduced into a triptycene‐based polyimide as fillers to generate mixed matrix membranes (MMMs) for gas separation. The incorporation of “hook‐like” triptycene moieties in both dispersed and continuous phases led to intimate contact between the two phases and thus defect‐free interfacial morphology, due to the supramolecular interlocking and π–π stacking interaction between triptycene units presented in both phases. The filler/polymer solution showed shear thickening behavior due to such strong interfacial interaction. The separation performance of the prepared composite membranes was investigated as a function of filler loading and particle surface grafting density. Pure‐gas permeation results showed that the gas permeabilities increased expectedly as the filler loading increased, with stable or improved selectivities. The reduced permeability relative to pristine polyimide film is likely due to the pore blockage of ZIF‐90 upon grafting triptycene moieties on the particle surface. Reducing the grafting density of triptycene moieties led to improved permeability and selectivity suggesting good tunability of this series of new composite membranes. Overall, modification of nanofiller with hierarchical triptycene moieties offers a fundamentally new avenue for creation of composite membranes with unique properties in gas separations.

Zhang, Qinnan↗
DOE OSTI2025

Competing and Anisotropic Exchange Interactions in the Kagome Lattice Ferromagnet Co 3 Sn 2 S 2

The kagome lattice ferromagnet, Co 3 Sn 2 S 2 , serves as template for a host of materials that exhibit exotic topological states, as well as a giant anomalous Hall state—a momentous realization in condensed matter physics. The anisotropic exchange interactions are probed by applying external magnetic fields in various directions along major crystal axes and the magneto-optical response is recorded. When magnetic fields are applied along the a–b plane, long-range magnetism forms and grows with increasing temperature. This counterintuitive behavior does not take place when the magnetic field is applied at a slight angle off the a–b plane. In fact, the opposite effect is observed for this exact configuration, as well as for other fields arrangements. Ab initio theoretical calculations reveal that anisotropic exchange interactions are the underlying mechanism leading to this peculiar behavior. Furthermore, the long-range ferromagnetic order along the c-axis is thought to coexist with an antiferromagnetic, or spin glass, state in the a–b plane, before becoming paramagnetic above the Curie temperature (T c ). These two coexisting magnetic states are thought to compete as the temperature approaches T c , with the antiferromagnetic state gaining strength compared to the ferromagnetic order.

Barua, Arup [University of South Florida, Tampa, F↗
DOE OSTI2025

Enabling Seamless Transitions from Experimental to Production HPC for Interactive Workflows

The evolving landscape of scientific computing requires seamless transitions from experimental to production HPC environments for interactive workflows. This paper presents a structured transition pathway developed at OLCF that bridges the gap between development testbeds and production systems. We address both technological and policy challenges, introducing frameworks for data streaming architectures, secure service interfaces, and adaptive resource scheduling for time-sensitive workloads and improved HPC interactivity. Our approach transforms traditional batch-oriented HPC into a more dynamic ecosystem capable of supporting modern scientific workflows that require near real-time data analysis, experimental steering, and cross-facility integration.

Etz, Brian [ORNL] (ORCID:0000000208554863)↗
DOE OSTI2023

Determining all thermodynamic transport coefficients for an interacting large N quantum field theory

Thermodynamic transport coefficients can be calculated directly from quantum field theory without requiring analytic continuation to real time. We determine all second-order thermodynamic transport coefficients for the uncharged N-component massless (critical) scalar field theory with quartic interaction in the large N limit, for any value of the coupling. We find that in the large N limit, all thermodynamic transport coefficients for the interacting theory can be expressed analytically in terms of the in-medium mass and sums over modified Bessel functions. We expect our technique to allow a similar determination of all thermodynamic transport coefficients for all theories that are solvable in the large N limit, including certain gauge theories.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Non-standard interactions in radiative neutrino mass models

Models of radiative Majorana neutrino masses require new scalars and/or fermions to induce lepton-number-violating interactions. We show that these new particles also generate observable neutrino non-standard interactions (NSI) with matter. We classify radiative models as type-I or II, with type-I models containing at least one Standard Model (SM) particle inside the loop diagram generating neutrino mass, and type-II models having no SM particle inside the loop. While type-II radiative models do not generate NSI at tree-level, popular models which fall under the type-I category are shown, somewhat surprisingly, to generate observable NSI at tree-level, while being consistent with direct and indirect constraints from colliders, electroweak precision data and charged-lepton flavor violation (cLFV). We survey such models where neutrino masses arise at one, two and three loops. In the prototypical Zee model which generates neutrino masses via one-loop diagrams involving charged scalars, we find that diagonal NSI can be as large as (8%, 3.8%, 9.3%) for (ε$_{ee}$, ε$_{μμ}$, ε$_{ττ}$), while off-diagonal NSI can be at most (10$^{–3}$%, 0.56%, 0.34%) for (ε$_{eμ}$, ε$_{eτ}$, ε$_{μτ}$). In one-loop neutrino mass models using leptoquarks (LQs), (ε$_{μμ}$, ε$_{ττ}$) can be as large as (21.6%, 51.7%), while ε$_{ee}$ and (ε$_{eμ}$, ε$_{eτ}$, ε$_{μτ}$) can at most be 0.6%. Other two- and three-loop LQ models are found to give NSI of similar strength. The most stringent constraints on the diagonal NSI are found to come from neutrino oscillation and scattering experiments, while the off-diagonal NSI are mostly constrained by low-energy processes, such as atomic parity violation and cLFV. We also comment on the future sensitivity of these radiative models in long-baseline neutrino experiments, such as DUNE. While our analysis is focused on radiative neutrino mass models, it essentially covers all NSI possibilities with heavy mediators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Characterizing 4-string contact interaction using machine learning

Abstract The geometry of 4-string contact interaction of closed string field theory is characterized using machine learning. We obtain Strebel quadratic differentials on 4-punctured spheres as a neural network by performing unsupervised learning with a custom-built loss function. This allows us to solve for local coordinates and compute their associated mapping radii numerically. We also train a neural network distinguishing vertex from Feynman region. As a check, 4-tachyon contact term in the tachyon potential is computed and a good agreement with the results in the literature is observed. We argue that our algorithm is manifestly independent of number of punctures and scaling it to characterize the geometry ofn-string contact interaction is feasible.

Physics↗
DOE OSTI2025

Axion interactions with domain and bubble walls

We show that interactions between axion-like particles (ALPs) and co-dimension one defects, such as phase-transition bubble walls and solitonic domain walls, can lead to important changes in the evolution of both walls and ALPs. The leading effect arises from the change in the ALP decay constant across the interface, which naturally follows from shift-symmetric interactions with the corresponding order parameter. Specifically, we show that for thin walls moving relativistically, an ALP background — such as e.g. axion dark matter — gives rise to a frictional force on the interface that is proportional to γ 2 , with γ the Lorentz factor of the wall, and that this effect is present in both the oscillating and frozen axion regimes. We explore the broader consequences of this effect for bubble and domain walls in the early universe, and show that this source of friction can be present even in the absent of a conventional medium such as radiation or matter. Possible implications include modifications to the dynamics of bubble and domain walls and their corresponding gravitational wave signatures, as well as the generation of a dark radiation component of ALPs in the form of ultra-relativistic ‘axion shells’ with Lorentz factor γ shell ≃ 2γ 2 ≫ 1 that may remain relativistic until the present day.

Axions and ALPs↗