Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Chain rigidity”

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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Structure of rigid polymers confined to nanoparticles: Molecular dynamics simulations insight

Nanoparticles (NPs) grafted with organic layers form hybrids able to retain their unique properties through integration into the mesoscopic scale. The organic layer structure and response often determine the functionality of the hybrids on the mesoscopic length scale. Using molecular dynamics (MD) simulations, we probe the conformation of luminescent rigid polymers, dialkyl poly(p-phenylene ethynylene)s (PPE), end-grafted onto a silica nanoparticle in different solvents as the molecular weights and polymer coverages are varied. We find that, in contrast to NP-grafted flexible polymers, the chains are fully extended independent of the solvent. In toluene and decane, which are good solvents, the grafted PPEs chains assume a similar conformation to that observed in dilute solutions. In water, which is a poor solvent for the PPEs, the polymer chains form one large cluster but remain extended. The radial distribution of the chains around the core of the nanoparticle is homogeneous in good solvents, whereas in poor solvents clusters are formed independent of molecular weights and coverages. As a result, the clustering is distinctively different from the response of grafted flexible and semiflexible polymers.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1983

Orbiting chains and rings

Two very different, highly flexible, space structures proposed during the last decade which involve analytical solution of certain partial differential equations are discussed. The first structure is an array, or hanging chain of aluminum beads which would serve as a convenient communicator if, under the influence of the Earth's gravity gradient, it assumes a local vertical orientation as it circles the Earth. Two passive schemes have been proposed for damping the rigid modes: twist the wire at the ends to provide non-zero moment of inertia about the vertical, thereby inducing relative motion of the two tips during rigid pitch or roll, and thus exercising a damper; and introduce weak lossy springs between the end sections and the main section; thereby providing linear coupling between the springs and all the in-plane (pitch) modes. The second structure is a complete ring of satellites cabled together at synchronous altitude. By a slight increase in altitude, the cable is in tension. This configuration is, however, unstable, and an active feedback control scheme is required to stabilize it. A possible scheme involves local cable length adjustment based on measurement of local altitude and shape variations and their rates.

Breakwell, J. V.↗
DOE OSTI2025

Backbone Stitching in Bottlebrush Copolymer Mesodomains and the Impact of Side Chain Crystallization

We synthesized bottlebrush statistical copolymers (BSCPs) having poly­(ethylene oxide) (PEO) and poly­(dimethylsiloxane) (PDMS) side chains attached to a polynorbornene backbone. Small-angle X-ray scattering analysis showed that for densely grafted BSCPs, the scattering length density gradually transitions between the PEO and PDMS domains. For loosely grafted BSCPs, the polymer backbone formed a distinct mesodomain, with a lower electron and mass density than both the PEO and PDMS domains. The bottlebrush backbone essentially “stitches” the PEO and PDMS side chains, looping back and forth from the PEO to PDMS domains with the backbone segments oriented normal to the domain interfaces. Self-consistent field theory (SCFT) calculations validated the stitching of the backbone driven by the microphase separation of PEO and PDMS, along with a strong segmental order of the side chains in the melt. The reduced birefringence upon PEO crystallization suggests the disruption of the strong segmental order by the crystallization. Both the static intrinsic and the form birefringences of the BSCPs decreased upon PEO crystallization. Solid-state NMR confirmed the rigidity of PEO crystallites and the bottlebrush backbone. Self-assembly of BSCPs containing polyhedral oligomeric silsesquioxane (POSS) pendent groups was also evaluated by X-ray scattering, showing the formation of lamellar microdomains that inhibited POSS crystallization.

Hu, Mingqiu↗
DOE OSTI2021

Open giant magnons on LLM geometries

We compute sigma model solutions for rigidly rotating open strings suspended between giant gravitons in general LLM geometries. These solutions are confined to the LLM plane. These all have a dispersion relation for Δ - J that is consistent with saturation of a BPS bound of the centrally extended spin chain. For the special case of circularly symmetric LLM geometries, we can further evaluate the amount of angular momentum J carried by these strings. This quantity diverges for string configurations that try to move between different “coloring regions” in the LLM plane. All of these quantities have a perturbative expansion in the t’Hooft coupling. For the strings suspended between AdS giants, we can compute in field theory the leading result of J carried by the string via an analytic continuation of the SU(2) result, with the help of the Bethe Ansatz for the SL(2) sector. We thus provide additional information on how the radial direction of AdS arises from (open) spin chain calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

An Integrated Theoretical and Experimental Approach to Achieve Highly Polarizable Relaxor Ferroelectric Liquid Crystalline Polymers

In this project, we have designed and synthesized a series of aliphatic sulfonlyated chiral and achiral polyether. The major objective is to achieve ferroelectric liquid crystalline polymers with a high spontaneous polarization (0.04-0.08 C/m2). Due to the strong dipole-dipole interaction among the sulfonyl side groups, which resembles that among water molecules, these polyethers can exhibit various liquid crystalline self-assemblies without any rigid mesogens. By tuning the position of the sulfonyl groups, single versus double sulfonyl groups, and spacer/tail length and methyl branches, the liquid crystalline phases include smectic A, smectic C, and hexagonal columnar phases. When the single sulfonyl group is next to the main chain or disulfonyl groups are separated by a short C3 spacer, the dipolar interaction is too strong to allow any dipole switching. As a result, the linear dielectric behavior is observed with a low dielectric constant of 5-7. When the single sulfonyl groups are away from the main chain, the paraelectric behavior is obtained with a high dielectric constant around 20. From this study, we predict that by further tailoring the intermolecular interactions among the disulfonyl side groups, it is possible to achieve ferroelectric property for these liquid crystalline polymers. If successful, these ferroelectric liquid crystalline polymers can be used for efficient electrocaloric cooling applications.

36 MATERIALS SCIENCE↗
NASA NTRS1992

An expert system for diagnosing environmentally induced spacecraft anomalies

A new rule-based, machine independent analytical tool was designed for diagnosing spacecraft anomalies using an expert system. Expert systems provide an effective method for saving knowledge, allow computers to sift through large amounts of data pinpointing significant parts, and most importantly, use heuristics in addition to algorithms, which allow approximate reasoning and inference and the ability to attack problems not rigidly defined. The knowledge base consists of over two-hundred (200) rules and provides links to historical and environmental databases. The environmental causes considered are bulk charging, single event upsets (SEU), surface charging, and total radiation dose. The system's driver translates forward chaining rules into a backward chaining sequence, prompting the user for information pertinent to the causes considered. The use of heuristics frees the user from searching through large amounts of irrelevant information and allows the user to input partial information (varying degrees of confidence in an answer) or 'unknown' to any question. The modularity of the expert system allows for easy updates and modifications. It not only provides scientists with needed risk analysis and confidence not found in algorithmic programs, but is also an effective learning tool, and the window implementation makes it very easy to use. The system currently runs on a Micro VAX II at Goddard Space Flight Center (GSFC). The inference engine used is NASA's C Language Integrated Production System (CLIPS).

Rolincik, Mark↗
DOE OSTI2018

Structural and dynamical characteristics of tropomyosin epitopes as the major allergens in shrimp

Highlights: • The epitope region in tropomyosin was more stable than the non-epitope region. • The difference between epitope and non-epitope regions was largest at low pHs. • Lower content of Ala cluster is involved in higher stability of the epitope region. Ingestion of marine invertebrates often causes food allergy, where the major allergens have been reported to be derived from tropomyosin (TM). Intact or the digestive fragments of food allergens generally show resistance to digestion, which is usually attributable to the structural stability (or rigidity). The difference in the structural and dynamical characteristics between the epitope and the non-epitope regions in TM has not yet been well understood. In the present study, molecular dynamics simulation was performed at constant pHs for shrimp TM. By analyzing the main-chain dihedral angle fluctuations and local α-helix contents, we found that the epitope regions are more stable than the non-epitope counterparts, providing a possible physical reason for the resistance to digestion in the epitopes regions. The difference of the structural stability between the epitope and the non-epitope regions was largest at low pHs, even though pH dependence of the structural stability in itself was not significant in both regions. The lower content of the Ala cluster in the epitope region is considered to cause the higher stability of the epitope region.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs

In this work, a novel computational procedure, based on the principles of flat-histogram Monte Carlo, is developed for facile prediction of the adsorption thermodynamics of intrinsically flexible adsorbents. We then demonstrate how an accurate prediction of methane deliverable capacity in a metal–organic framework (MOF) with significant intrinsic flexibility requires use of such a method. Dynamic side chains in the framework respond to methane adsorbates and reorganize to exhibit a more conducive pore space at high adsorbate densities while simultaneously providing a less conducive pore space at low adsorbate densities. This “responsive pore” MOF achieves ~20% higher deliverable capacity than if the framework were rigid and elucidates a strategy for designing high deliverable capacity MOFs in the future.

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

Backbone Stiffness‐Dependent Photoluminescence of Pendant Fluorophores in Organic Nanoparticles

Fluorescent organic nanoparticles (FoNPs) with backbone stiffness‐dependent photoluminescence were synthesized via microemulsion atom transfer radical polymerization (ATRP) of 2‐(2‐bromoisobutyryloxy)ethyl methacrylate (BiBEM), ethylene glycol dimethacrylate (EGDMA), and methacrylate monomers bearing pendant fluorophores, 1‐pyrenemethyl methacrylate (PyMMA), or 4‐(1,2,2‐triphenylethenyl)benzenemethyl methacrylate (TPEMMA). The crosslinking density precisely tuned the intraparticle rigidity, enabling systematic control over emission mechanisms. Pyrene‐containing FoNPs exhibited a rigidity‐dependent transition from excimer‐dominated to monomer‐dominated fluorescence, whereas TPE‐based FoNPs displayed aggregation‐induced emission (AIE) enhancement as intramolecular motion was restricted. Solvent‐dependent studies revealed that increased polarity and viscosity, particularly in benzyl alcohol and DMSO, promoted cooperative rigidification and enhanced emission intensity through specific polymer–solvent interactions. Furthermore, the retained alkyl bromide chain ends on FoNPs enabled dual roles as initiators and crosslinkers in UV‐induced polymerization of poly(ethylene glycol) acrylates, forming luminescent FoNP–OEG hybrid gels with improved mechanical robustness. This work establishes a versatile platform for integrating tunable optical and mechanical properties into a single polymeric nanoparticle framework, offering new design principles for multifunctional soft materials and providing a platform for future sensing, imaging, and photonic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

BCL::SAXS: GPU accelerated Debye method for computation of small angle X-ray scattering profiles

Small angle X-ray scattering (SAXS) is an experimental technique used for structural characterization of macromolecules in solution. In this work, we present BCL::SAXS--an algorithm designed to replicate SAXS profiles from rigid protein models at different levels of detail. We first show our derivation of BCL::SAXS and compare our results with the experimental scattering profile of hen egg white lysozyme. Using this protein we show how to generate SAXS profiles representing: (1) complete models, (2) models with approximated side chain coordinates, and (3) models with approximated side chain and loop region coordinates. We evaluated the ability of SAXS profiles to identify a correct protein topology from a non-redundant benchmark set of proteins. We find that complete SAXS profiles can be used to identify the correct protein by receiver operating characteristic (ROC) analysis with an area under the curve (AUC)>99%. We demonstrate how our approximation of loop coordinates between secondary structure elements improves protein recognition by SAχS for protein models without loop regions and side chains. Agreement with SAXS data is a necessary but not sufficient condition for structure determination. We conclude that experimental SAXS data can be used as a filter to exclude protein models with large structural differences from the native.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

2018 Offshore Wind Technologies Market Report

Offshore wind energy is a rapidly growing global industry that creates electricity from wind turbines installed in coastal waters on either rigid or floating substructures anchored to the seabed or lake bottom. The 2018 Offshore Wind Technologies Market Report was developed by the National Renewable Energy Laboratory (NREL) with support from the U.S. Department of Energy (DOE) and is intended to provide offshore wind policymakers, regulators, developers, researchers, engineers, financiers, supply chain participants, and other stakeholders with up-to-date quantitative information about the offshore wind market, technology, and cost trends in the United States and worldwide. This report provides detailed information on the domestic offshore wind industry to contextualize the U.S. market and help policymakers, researchers, and the general public understand technical and market barriers and opportunities. Globally, the scope of the report covers the status of the 176 operating offshore wind projects through December 31, 2018, and provides the status of, and analysis on, a broader global pipeline of 838 projects in various stages of development. To provide the most up-to-date discussion of this dynamically evolving industry, this report also tracks the most significant domestic developments and events from January 1, 2018, through March 31, 2019. The following is a summary of the key offshore wind market findings.

17 WIND ENERGY↗
DOE OSTI2015

New 3-D coordination polymers based on semi-rigid V-shape tetracarboxylates

Under the hydrothermal conditions, the reactions of transition-metal salts, tetracarboxylic acids and N,N′-donor ligands yielded three new coordination polymers as [Cu{sub 4}(fph){sub 2}(bpe){sub 3}(H{sub 2}O){sub 2}]·2H{sub 2}O (fph=4,4′-(hexafluoroisopropylidene)diphthalate, bpe=1,2-bis(pyridyl)ethylene) 1, [Co{sub 2}(fph)(bpa){sub 2}(H{sub 2}O){sub 2}]·3H{sub 2}O (bpa=1,2-bis(pyridyl)ethylane) 2, and [Ni(H{sub 2}O)(H{sub 2}oph)(bpa)] (oph=4,4′-oxydiphthalate) 3. X-ray single-crystal diffraction analysis revealed that the title three compounds all possess the three-dimensional (3-D) network structures. For compound 1, the fph molecules first link the Cu{sup 2+} ions into a two-dimensional (2-D) wave-like layer with a (4,4) topology. The bpe molecules act as the second linkers, extending the 2-D layers into a 3-D network. For compound 2, the fph molecules still serve as the first connectors, linking the Co{sup 2+} ions into a one-dimensional (1-D) tube-like chain. Then the bpa molecules propagate the chains into a 3-D (4,4,4)-connected network. In the formation of the 3-D network of compound 3, the oph molecule does not play a role. The bpa molecules as well as the water molecules act as a mixed bridge. Only a kind of 4-connected metal node is observed in compound 3. The magnetic properties of compounds 1–3 were investigated and all exhibit the predominant antiferromegnetic magnetic behaviors. - Graphical abstract: Structures of three semi-rigid V-shape tetracarboxylate-based coordination polymers were reported, and their magnetic properties were investigated. - Highlights: • Structures of three tetracarboxylate-based coordination polymers were reported. • Role of organic bases in metal–tetracarboxylate compounds was discussed. • Characters of V-shape and semi-rigidity for tetracarboxylate play a key role in crystal growth. • Their magnetic properties were investigated.

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

Thiol‐Functionalized Conjugated Metal–Organic Frameworks for Stable and Efficient Perovskite Photovoltaics

Abstract Metal–organic frameworks (MOFs) have been investigated recently in perovskite photovoltaics owing to their potential to boost optoelectronic performance and device stability. However, the impact of variations in the MOF side chain on perovskite characteristics and the mechanism of MOF/perovskite film formation remains unclear. In this study, three nanoscale thiol‐functionalized UiO‐66‐type Zr‐based MOFs (UiO‐66‐(SH) 2 , UiO‐66‐MSA, and UiO‐66‐DMSA) are systematically employed and examined in perovskite solar cells (PSCs). Among these MOFs, UiO‐66‐(SH) 2 , with its rigid organic ligands, exhibited a strong interaction with perovskite materials with more efficient suppression of perovskite vacancy defects. More importantly, A detailed and in‐depth discussion is provided on the formation mechanism of UiO‐66‐(SH) 2 ‐assisted perovskite film upon in situ GIWAXS performed during the annealing process. The incorporation of UiO‐66‐(SH) 2 additives substantially facilitates the conversion of PbI 2 into the perovskite phase, prolongs the duration of stage I, and induces a delayed phase transformation pathway. Consequently, the UiO‐66‐(SH) 2 ‐assisted device demonstrates reduced defect density and superior optoelectronic properties with optimized power conversion efficiency of 24.09% and enhanced long‐term stability under ambient environment and continuous light illumination conditions. This study acts as a helpful design guide for desired MOF/perovskite structures, enabling further advancements in MOF/perovskite optoelectronic devices.

14 SOLAR ENERGY↗
DOE OSTI2018

Low-Frequency Phonon Driven Negative Thermal Expansion in Cubic GaFe(CN) 6 Prussian Blue Analogues

Here, the understanding of the negative thermal expansion (NTE) mechanism is vital not only for the development of new NTE compounds but also for effectively controlling thermal expansion. Here, we report an interesting isotropic NTE property in cubic GaFe(CN) 6 Prussian blue analogues (α l = –3.95 × 10 –6 K –1 , 100–475 K), which is a new example to understand the complex NTE mechanism. A combined study of synchrotron X-ray diffraction, X-ray total scattering, X-ray absorption fine structure, neutron powder diffraction, and density functional theory calculations shows that the NTE of GaFe(CN)6 originates from the low-frequency phonons (< ~100 cm –1 ), which are directly related to the transverse vibrations of the atomic –Ga–N≡C–Fe– chains. Both the Ga–N and Fe–C chemical bonds are much softer to bend than to stretch. The direct evidence that transverse vibrational contribution to the NTE of GaFe(CN) 6 is dominated by N, instead of C atoms, is illustrated. It is interesting to find that the polyhedra of GaFe(CN) 6 are not rigid, which is a starting assumption in some models describing the NTE properties of other systems. The NTE mechanism can be vividly described by the “guitar-string” effect, which would be the common feature for the NTE property of many open-framework functional materials, such as Prussian blue analogues, oxides, cyanides, metal–organic frameworks, and zeolites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Entropic elasticity and negative thermal expansion in a simple cubic crystal

While most solids expand when heated, some materials show the opposite behavior: negative thermal expansion (NTE). In polymers and biomolecules, NTE originates from the entropic elasticity of an ideal, freely jointed chain. The origin of NTE in solids has been widely believed to be different. Our neutron scattering study of a simple cubic NTE material, ScF 3 , overturns this consensus. We observe that the correlation in the positions of the neighboring fluorine atoms rapidly fades on warming, indicating an uncorrelated thermal motion con-strained by the rigid Sc-F bonds. This leads us to a quantitative theory of NTE in terms of entropic elasticity of a floppy network crystal, which is in remarkable agreement with experimental results. We thus reveal the formidable universality of the NTE phenomenon in soft and hard matter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1989

Computationally efficient algorithm for the dynamics of multi-link mechanisms

A computationally efficient algorithm for the dynamics of multi-rigid-link mechanisms is presented which is applicable to on-board processing for robotic manipulator control systems. A formulation of the equations of motion for such systems is presented which results in a solution algorithm of the order the number of system degrees of freedom. The formulation is presented for tree topology systems, where the chain topology of typical manipulators is a subset. Comparison of this algorithm is made with existing multibody simulation programs to illustrate the increased computational efficiency.

Singh, R. P.↗
DOE OSTI2016

Ligand Binding Induces Conformational Changes in Human Cellular Retinol-binding Protein 1 (CRBP1) Revealed by Atomic Resolution Crystal Structures

Important in regulating the uptake, storage, and metabolism of retinoids, cellular retinol-binding protein 1 (CRBP1) is essential for trafficking vitamin A through the cytoplasm. However, the molecular details of ligand uptake and targeted release by CRBP1 remain unclear. Here we report the first structure of CRBP1 in a ligand-free form as well as ultra-high resolution structures of this protein bound to either all-trans-retinol or retinylamine, the latter a therapeutic retinoid that prevents light-induced retinal degeneration. Superpositioning of human apo- and holo-CRBP1 revealed major differences within segments surrounding the entrance to the retinoid-binding site. These included α-helix II and hairpin turns between β-strands βC-βD and βE-βF as well as several side chains, such as Phe-57, Tyr-60, and Ile-77, that change their orientations to accommodate the ligand. Additionally, we mapped hydrogen bond networks inside the retinoid-binding cavity and demonstrated their significance for the ligand affinity. Analyses of the crystallographic B-factors indicated several regions with higher backbone mobility in the apoprotein that became more rigid upon retinoid binding. This conformational flexibility of human apo-CRBP1 facilitates interaction with the ligands, whereas the more rigid holoprotein structure protects the labile retinoid moiety during vitamin A transport. Furthermore, these findings suggest a mechanism of induced fit upon ligand binding by mammalian cellular retinol-binding proteins.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1986

Elbow and knee joint for hard space suits

An elbow or knee joint for a hard space suit or similar usage is formed of three serially connected rigid sections which have truncated spherical configurations. The ends of each section form solid geometric angles, and the sections are interconnected by hermetically sealed ball bearings. The outer two sections are fixed together for rotation in a direction opposite to rotation of the center section. A preferred means to make the outer sections track each other in rotation comprises a rotatable continuous bead chain which engages sockets circumferentially spaced on the facing sides of the outer races of the bearings. The joint has a single pivot point and the bearing axes are always contained in a single plane for any articulation of the joint. Thus flexure of the joint simulates the coplanar flexure of the knee or elbow and is not susceptible to lockup.

Vykukal, H. C.↗