Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “CHAINS”

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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Integrated Land Suitability Assessment for Depots Siting in a Sustainable Biomass Supply Chain

A sustainable biomass supply chain would require not only an effective and fluid transportation system with a reduced carbon footprint and costs, but also good soil characteristics ensuring durable biomass feedstock presence. Unlike existing approaches that fail to account for ecological factors, this work integrates ecological as well as economic factors for developing sustainable supply chain development. For feedstock to be sustainably supplied, it necessitates adequate environmental conditions, which need to be captured in supply chain analysis. Using geospatial data and heuristics, we present an integrated framework that models biomass production suitability, capturing the economic aspect via transportation network analysis and the environmental aspect via ecological indicators. Production suitability is estimated using scores, considering both ecological factors and road transportation networks. These factors include land cover/crop rotation, slope, soil properties (productivity, soil texture, and erodibility factor) and water availability. This scoring determines the spatial distribution of depots with priority to fields scoring the highest. Two methods for depot selection are presented using graph theory and a clustering algorithm to benefit from contextualized insights from both and potentially gain a more comprehensive understanding of biomass supply chain designs. Graph theory, via the clustering coefficient, helps determine dense areas in the network and indicate the most appropriate location for a depot. Clustering algorithm, via K-means, helps form clusters and determine the depot location at the center of these clusters. An application of this innovative concept is performed on a case study in the US South Atlantic, in the Piedmont region, determining distance traveled and depot locations, with implications on supply chain design. The findings from this study show that a more decentralized depot-based supply chain design with 3depots, obtained using the graph theory method, can be more economical and environmentally friendly compared to a design obtained from the clustering algorithm method with 2 depots. In the former, the distance from fields to depots totals 801,031,476 miles, while in the latter, it adds up to 1,037,606,072 miles, which represents about 30% more distance covered for feedstock transportation.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Molecular Origin of Strain-Induced Chain Alignment in PDPP-Based Semiconducting Polymeric Thin Films

Donor–acceptor (D–A) type semiconducting polymers have shown great potential for the application of deformable and stretchable electronics in recent decades. However, due to their heterogeneous structure with rigid backbones and long solubilizing side chains, the fundamental understanding of their molecular picture upon mechanical deformation still lacks investigation. Here, the molecular orientation of diketopyrrolopyrrole (DPP)-based D–A polymer thin films is probed under tensile deformation via both experimental measurements and molecular modeling. The detailed morphological analysis demonstrates highly aligned polymer crystallites upon deformation, while the degree of backbone alignment is limited within the crystalline domain. Besides, the aromatic ring on polymer backbones rotates parallel to the strain direction despite the relatively low overall chain anisotropy. Additionally, the effect of side-chain length on the DPP chain alignment is observed to be less noticeable. These observations are distinct from traditional linear-chain semicrystalline polymers like polyethylene due to distinct characteristics of backbone/side-chain combination and the crystallographic characteristics in DPP polymers. Furthermore, a stable and isotropic charge carrier mobility is obtained from fabricated organic field-effect transistors. This study deconvolutes the alignment of different components within the thin-film microstructure and highlights that crystallite rotation and chain slippage are the primary deformation mechanisms for semiconducting polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Achieving the 1D Atomic Chain Limit in Van der Waals Crystals

Experiments with graphene have demonstrated that 2D van der Waals materials can be stable, robust, and efficiently manipulated at the level of individual atomic planes. However, the stability and manipulation of 1D van der Waals materials and individual atomic chains remains elusive. Here, in this work, the ability to exfoliate and process two representative van der Waals materials containing 1D motifs, namely MoI 3 and Ta 2 Se 8 I, at the scale of individual atomic chains is demonstrated. High‐resolution transmission electron microscopy and atomic force microscopy studies confirm the presence of stable individual atomic chains of MoI 3 at room temperature. It is further shown that 1D van der Waals materials with low exfoliation energy, such as Ta 2 Se 8 I, can be processed with electron beams to achieve suspended individual atomic chains. Ab initio calculations corroborate the findings regarding the cleavage energies and the thermodynamic stability of individual atomic chains in these 1D van der Waals materials. These results demonstrate that the top‐down approach in material processing can be extended to the scale of individual chains.

1D materials↗
DOE OSTI2017

Diketopyrrolopyrrole-Based Conjugated Polymer Entailing Triethylene Glycols as Side Chains with High Thin-Film Charge Mobility without Post-Treatments

Side chain engineering of conjugated donor-acceptor polymers is a new way to manipulate their optoelectronic properties. Two new diketopyrrolopyrrole (DPP)-terthiophene-based conjugated polymers PDPP3T-1 and PDPP3T-2, with both hydrophilic triethylene glycol (TEG) and hydrophobic alkyl chains, are reported. It is demonstrated that the incorporation of TEG chains has a significant effect on the interchain packing and thin-film morphology with noticeable effect on charge transport. Polymer chains of PDPP3T-1 in which TEG chains are uniformly distributed can self-assemble spontaneously into a more ordered thin film. As a result, the thin film of PDPP3T-1 exhibits high saturated hole mobility up to 2.6 cm(2) V-1 s(-1) without any post-treatment. This is superior to those of PDPP3T with just alkyl chains and PDPP3T-2. Moreover, the respective field effect transistors made of PDPP3T-1 can be utilized for sensing ethanol vapor with high sensitivity (down to 100 ppb) and good selectivity.

charge carrier mobility↗
DOE OSTI2025

Systems Analysis and Optimization of Circular PET Packaging Supply Chains in the United States: Environmental and Socioeconomic Impacts

Many actions are underway at global, national, and local levels to address the plastic waste problem and transition toward a circular economy of plastics. Studies evaluating environmental and socioeconomic impacts of such a transition are lacking. Here, the purpose of this study is to conduct a national systems analysis of polyethylene terephthalate (PET) packaging supply chains in the United States. Material flow data was combined with environmental and socioeconomic indicators to evaluate and compare the sustainability of the linear PET packaging supply chain, current (2019) supply chain, and possible future circular supply chain options in the United States. Environmentally optimal circular US PET packaging material flows showed 31% and 38% savings of GHG emissions and energy demand, respectively, with a circularity of 77% when compared with a linear supply chain. Additionally, the environmentally optimal system showed higher employment (29%) and wages (31%) than a linear system, but with a 5% decrease in revenue generation. A socioeconomically optimal circular PET supply chain showed increased employment (by 52%), wages (by 67%), and revenues (by 1%), with a circularity of 59% when compared with the linear system. However, it showed 14% higher GHG emissions than a linear system, indicating a trade-off between environmentally and socioeconomically optimal circular PET packaging systems. Overall, linear-to-circular material flow transition may not necessarily lead to increased revenues and decreased environmental impacts of the entire system, but it does benefit society due to increased employment and wages. Future systems analysis work should focus on improving data quality for environmental and socioeconomic dimensions.

PET↗
DOE OSTI2023

Supply chain system for a centralized biorefinery system based on switchgrass grown on marginal land in Michigan

The feedstock supply chain of a biorefinery is critical in determining the economic and environmental performance of biofuels. This study investigated various feedstock supply chains for a centralized biorefinery based on different objective functions and how the biorefinery responds to supply chain volatility. For the analysis, a hypothetical centralized biorefinery was supplied by switchgrass grown on marginal lands in Michigan. From an economic standpoint, the minimum biofuel selling price is an important metric of the objective function, and the greenhouse gas mitigation potential is a similarly important metric for global warming impact. A trade-off therefore exists between the economic and environmental performance of biofuels under this system configuration. However, when a carbon tax credit is applied to soil organic carbon sequestration in switchgrass production, the metric of the objective function may not be the key factor in establishing a supply chain as long as it is associated with biorefinery capacity as well as economic or environmental values. Year-to-year fluctuations in cellulosic biomass yield (supply chain volatility) might also prevent the biorefinery from operating at full capacity. Cellulosic biomass pellets can serve as an auxiliary feedstock for the centralized cellulosic biorefinery system to minimize the impacts of supply chain volatility.

09 BIOMASS FUELS↗
DOE OSTI2018

Side chain length affects backbone dynamics in poly(3-alkylthiophene)s

Charge transport in conjugated polymers may be governed not only by the static microstructure but also fluctuations of backbone segments. Using molecular dynamics simulations, we predict the role of side chains in the backbone dynamics for regiorandom poly(3-alkylthiophene-2,5-diyl)s (P3ATs). Here, we show that the backbone of poly(3-dodecylthiophene-2-5-diyl) (P3DDT) moves faster than that of poly(3-hexylthiophene-2,5-diyl) (P3HT) as a result of the faster motion of the longer side chains. To verify our predictions, we investigated the structures and dynamics of regiorandom P3ATs with neutron scattering and solid state NMR. Measurements of spin-lattice relaxations (T1) using NMR support our prediction of faster motion for side chain atoms that are farther away from the backbone. Using small-angle neutron scattering (SANS), we confirmed that regiorandom P3ATs are amorphous at about 300K, although microphase separation between the side chains and backbones is apparent. Furthermore, Quasi-elastic neutron scattering (QENS) reveals that thiophene backbone motion is enhanced as the side chain length increases from hexyl to dodecyl. The faster motion of longer side chains leads to faster backbone dynamics, which in turn may affect charge transport for conjugated polymers.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Two novel chains based on capsules supported by water-soluble calixarenes and metal complexes

Two novel coordination polymers [Ca{sub 4}(C4AS){sub 2}({mu}{sub 3}-2,2 Prime -bpno) Bullet 15H{sub 2}O]{sub n} Bullet 2nH{sub 2}O (1) and [Cu(H{sub 2}O){sub 6}]{sub n} Bullet [Cu{sub 2}(TC4AS)({mu}-2,2 Prime -bpno) Bullet 3H{sub 2}O]{sub n} Bullet 10nH{sub 2}O (2) (C4AS=p-sulfonato-calix[4]arene, TC4AS=p-sulfonatothiacalix [4]arene and 2,2 Prime -bpno=2,2 Prime -bipyridine-1,1 Prime -dioxide) have been synthesized and characterized. X-ray diffraction analyses reveal that the rail-like chains of 1 composed of bicapsule units in upper-to-upper way are parallel to the bilayers of 1, whereas the zigzag-like chains of 2 made up of capsules via upper-to-lower mode run through the bilayers of 2. The magnetic properties of complex 2 were examined, indicating weak ferromagnetic interactions between the copper(II) ions in the temperature range of 20-300 K. - Graphical abstract: The rail-like chain composed of bicapsule units and the zigzag-like chain made up of capsules based on water-soluble calix[4]arenes are obtained. Highlights: Black-Right-Pointing-Pointer Two 1D calix[4]arenes-supported complexes were synthesized. Black-Right-Pointing-Pointer The rail-like chain (1) composed of bicapsule units in upper-to-upper way. Black-Right-Pointing-Pointer The zigzag-like chain (2) made up of capsules via upper-to-lower mode. Black-Right-Pointing-Pointer The magnetic properties of complex 2 were examined.

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

Directing Anisotropic Assembly of Metallic Nanoclusters by Exploiting Linear Trio Interactions and Quantum Size Effects: Au Chains on Ag(100) Thin Films

Discovery and understanding of mechanisms for kinetically controlled growth of metal nanoclusters can be enabled by realistic atomistic-level modeling with ab initio kinetics. KMC simulation of such a model for Au deposition on Ag(100) films reveals the formation of single-atom-wide Au chains below 275 K, even though 2D islands are thermodynamically preferred. Chain formation is shown to reflect a combination of strong linear trio attractions guiding assembly and a weak driving force and slow rate of transformation of 1D chains to 2D islands (or sometimes irreversible rounding of adatoms from chain sides to ends). Behavior can also be tuned by quantum size effects: chain formation predominates on 2-monolayer Ag(100) films supported on NiAl(100) at 250 K for low coverages but not on 1- or 3-monolayer films, and longer chains form than on bulk Ag(100). Finally, our predictive kinetic modeling shows the potential for simulation-guided discovery and analysis of novel self-assembly processes.

ab initio periphery diffusion kinetics↗
DOE OSTI2021

Structural and Dynamical Roles of Bound Polymer Chains in Rubber Reinforcement

The addition of nanofillers to rubber matrices is a powerful route to improve the mechanical properties. Here, we focus on a molecular understanding of basic mechanisms that are important for the reinforcement in rubbers. The key role in this process is ascribed to bound rubber (BR) that engages with the matrix as well as with adjacent nanofillers. To date, this understanding has been impeded by the lack of experimental tools to directly probe the BR chains buried in a polymer matrix composed of the same polymer. To tackle this challenge, we combine neutron scattering/spectroscopy techniques with isotope-labeling and molecular dynamics simulations. The system is a simplified carbon-black-filled polybutadiene. The combined experimental and computational results provide new insights into the local structural and dynamical heterogeneities of BR chains and their interactions with the matrix polymer, highlighting (i) the structural partition of the bound chains into three components (i.e., trains, loops, and tails) and their fractions; (ii) their dynamical hierarchies, i.e., the trains that remain immobile on the filler surface, the loops that are fairly large and hence allow the interdigitation of matrix chains, and the tails with their unique characteristics to reach far out into the matrix and entangle with matrix chains. These multiple roles of the constituent components of the BR chains promote the formation of a well-developed adhesive polymer–filler interface, enhancing the elastic property of a filled rubber. Finally, the comprehensive understanding derived and validated by the model rubber will be translatable to many other polymer nanocomposites.

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

Improving the Electronic Transporting Property for Flexible Field-Effect Transistors with Naphthalene Diimide-Based Conjugated Polymer through Branching/Linear Side-Chain Engineering Strategy

n-Type organic/polymeric semiconductors with high electron mobilities are highly demanded for future flexible organic circuits. Except for developing a new conjugated backbone, recent studies show that side-chain engineering also plays an indispensable role in boosting the charge-transporting property. In this paper, we report a new polymer PNDI2T-DTD with a representative n-type naphthalene diimide (NDI)–bithiophene backbone for high-performance n-type flexible thin-film transistors through branching/linear side-chain engineering strategy. Serving as the flexible side chains, the linear/branching side-chain pattern is found to be effective in tuning the preaggregation behavior in solution and the packing ordering of polymeric chains, resulting in the improvement of thin-film crystallinity. We report the electron mobility of the thin film of PNDI2T-DTD on flexible substrates can reach 1.52 cm 2 V –1 s –1 , which is approximately five times higher than that of PNDI2T-DT with the same conjugated backbone and only branching alkyl chains.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Material Flow Analysis and Life Cycle Assessment of Polyethylene Terephthalate and Polyolefin Plastics Supply Chains in the United States

Plastics are useful and beneficial materials that contribute to an improved quality of life, yet they generate significant solid wastes and emissions and consume significant energy resources. Systems analysis is incomplete on current linear production systems of plastics supply chains and their associated processes. Our study combines material flow and life cycle assessment data sets of polyethylene terephthalate (PET) and the main polyolefin polymers in the United States, comprising over 70% of plastics flows. This study estimates the total greenhouse gas (GHG) emissions and energy consumption of these supply chains, including transportation and end-of-life processes, lacking in prior studies. Here we calculate annual GHG emissions and energy consumption of these plastic supply chains to be 101 MMT CO 2 -eq and 3248 PJ in 2019, respectively. The GHG emissions of these supply chains represented 1.5% of the total U.S. emissions and 5% of the total U.S. industry-related GHG emissions. The total energy consumption of these supply chains represented 3.1% of the total U.S. energy consumption in 2019. Transportation of PET and polyolefin plastic materials contributes 5% and 2% to the total supply chain GHG emissions and energy consumption, respectively. This baseline study provides a benchmark and enables a comparison to future circular production systems for plastics in the United States.

09 BIOMASS FUELS↗
DOE OSTI2014

Energy band modulation of graphane by hydrogen-vacancy chains: A first-principles study

We investigated a variety of configurations of hydrogen-vacancy chains in graphane by first-principles density functional calculation. We found that graphane with two zigzag H-vacancy chains segregated by one or more H chain is generally a nonmagnetic conductor or has a negligible band gap. However, the same structure is turned into a semiconductor and generates a magnetic moment if either one or both of the vacancy chains are blocked by isolated H atoms. If H-vacancy chains are continuously distributed, the structure is similar to a zigzag graphene nanoribbon embedded in graphane. It was also found that the embedded zigzag graphene nanoribbon is antiferromagnetic, and isolated H atoms left in the 2-chain nanoribbon can tune the band gap and generate net magnetic moments. Similar effects are also obtained if bare carbon atoms are present outside the nanoribbon. These results are useful for designing graphene-based nanoelectronic circuits.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Propagation of excitation in long 1D chains: Transition from regular quantum dynamics to stochastic dynamics

The quantum dynamics problem for a 1D chain consisting of 2N + 1 sites (N Much-Greater-Than 1) with the interaction of nearest neighbors and an impurity site at the middle differing in energy and in coupling constant from the sites of the remaining chain is solved analytically. The initial excitation of the impurity is accompanied by the propagation of excitation over the chain sites and with the emergence of Loschmidt echo (partial restoration of the impurity site population) in the recurrence cycles with a period proportional to N. The echo consists of the main (most intense) component modulated by damped oscillations. The intensity of oscillations increases with increasing cycle number and matrix element C of the interaction of the impurity site n = 0 with sites n = {+-}1 (0 < C {<=} 1; for the remaining neighboring sites, the matrix element is equal to unity). Mixing of the components of echo from neighboring cycles induces a transition from the regular to stochastic evolution. In the regular evolution region, the wave packet propagates over the chain at a nearly constant group velocity, embracing a number of sites varying periodically with time. In the stochastic regime, the excitation is distributed over a number of sites close to 2N, with the populations varying irregularly with time. The model explains qualitatively the experimental data on ballistic propagation of the vibrational energy in linear chains of CH{sub 2} fragments and predicts the possibility of a nondissipative energy transfer between reaction centers associated with such chains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Formation and structural phase transition in Co atomic chains on a Cu(775) surface

The formation of Co atomic chains on a Cu(775) surface is investigated by the kinetic Monte Carlo method. It is found that the length of Co atomic chains formed as a result of self-organization during epitaxial growth is a random quantity and its mean value depends on the parameters of the experiment. The existence of two structural phases in atomic chains is detected using the density functional theory. In the first phase, the separations between an atom and its two nearest neighbors in a chain are 0.230 and 0.280 nm. In the second phase, an atomic chain has identical atomic spacings of 0.255 nm. It is shown that the temperature of the structural phase transition depends on the length of the atomic chain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Leveraging Flexible Smart Manufacturing to Accelerate Industrial Supply Chain Recovery

Any major crisis such as the latest coronavirus disease pandemic will have a monumental effect on the worldwide economy and on the international supply chain. Much of the global supply chain relies on China, Germany, and the United States for manufacturing and distribution; this fragile system is subject to failure. Climactic changes in demand and rapid shortages in necessities are the results of the pandemic’s disruption. The recovery forecast for the ongoing pandemic is uncertain and, therefore, any recovery effort will need to be adaptable to build the supply chain resiliency. A wide adoption of flexible smart automated technologies in the manufacturing sector are helping to build robust supply chains and assisting in recovery. Here, a brief discussion of these smart manufacturing technologies is presented, along with a list of potential supply chain issues and corresponding solutions. Such smart manufacturing technologies possess the potential to empower and revolutionize the traditional manufacturing environment by enhancing its resiliency and flexibility. These smart technologies will play a crucial role in accelerating the worldwide supply chain recovery in and after a pandemic.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Resilience Lessons From the Southeast United States Woody Pellet Supply Chain Response to the COVID-19 Pandemic†

The Coronavirus Disease 2019 (COVID-19) instigated a pandemic that impacted economies, employment, and shipping worldwide. This paper reviews how one international supply chain performed and identifies lessons that may be helpful to improve future resilience. Economic and employment data through November 2020 are used to review the effects of COVID-19 on operations of the bioenergy supply chain in the southeastern United States (SE United States) that utilizes wood fiber to fabricate pellets. Conditions associated with the production of pellets in the SE United States changed with the outbreak of COVID-19. Federal and state government programs and classification of workers in this sector as “essential” during the pandemic helped maintain the woody pellet supply chain and other industries during a period of general shut down in 2020. The availability of personal protective equipment, long-term supply contracts, and established safety cultures are among the factors that enhance supply chain resilience while limited availability of skilled workers, inadequate stakeholder engagement, and dependence on external policies are among factors that reduce resilience. The analysis concludes with recommendations for the SE pellet supply chain, and other biomass supply chains, to improve their resilience to future disturbances. When best practices are implemented, SE United States biomass offers opportunities to contribute to post-pandemic economic recovery while incentivizing better forest resource management.

09 BIOMASS FUELS↗
DOE OSTI2023

Effects of HLA single chain trimer design on peptide presentation and stability

MHC class I “single-chain trimer” molecules, coupling MHC heavy chain, β 2 -microglobulin, and a specific peptide into a single polypeptide chain, are widely used in research. To more fully understand caveats associated with this design that may affect its use for basic and translational studies, we evaluated a set of engineered single-chain trimers with combinations of stabilizing mutations across eight different classical and non-classical human class I alleles with 44 different peptides, including a novel human/murine chimeric design. While, overall, single-chain trimers accurately recapitulate native molecules, care was needed in selecting designs for studying peptides longer or shorter than 9-mers, as single-chain trimer design could affect peptide conformation. In the process, we observed that predictions of peptide binding were often discordant with experiment and that yields and stabilities varied widely with construct design. We also developed novel reagents to improve the crystallizability of these proteins and confirmed novel modes of peptide presentation.

59 BASIC BIOLOGICAL SCIENCES↗