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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.

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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Self‐Assembly and Oriented Growth of Conductive Ni‐CAT‐1 Metal‐Organic Framework at Solid–Liquid Interfaces

Abstract Two‐dimensional (2D) conductive metal‐organic frameworks (MOF) represent a unique class of electrode materials with high capacity and power density. Understanding molecular mechanisms and pathways for heterogeneous nucleation of 2D π‐conjugated MOFs is highly desirable for controlling the structure and properties of conductive MOFs on solid substrates. Herein, a systematic study of nucleation and growth of 2D π‐conjugated Ni‐catecholate (Ni‐CAT‐1) MOFs on highly oriented pyrolytic graphite (HOPG) and copper substrates is reported. It is discovered that the nucleation density and growth kinetics of the MOF film can be controlled by varying substrate interactions with the organic linker. Specifically, π–π interactions between the linker and the HOPG dictate lower nucleation density, whereas π–metal interactions between the linker and the copper substrate dictate faster nucleation and higher nucleation densities. These studies reveal the key mechanism for Ni‐CAT‐1 nucleation on different surfaces and provide insights into interfacial control over the growth of other 2D π‐conjugated MOF films on solid substrates to inform synthesis of functional materials.

2D materials↗
DOE OSTI2022

Impact of Mass Wood Walls on Building Energy Use, Peak Demand, and Thermal Comfort

Thermal mass moderates indoor temperatures, allowing the heating, ventilation, and air conditioning (HVAC) system to operate more efficiently during peak hours. Cross-Laminated Timber (CLT) and other mass wood products provide thermal mass to the building envelope in a lighter and more environmentally friendly form than concrete. However, the influence of CLTs on heating and cooling energy, peak energy demand, and the indoor climate is not well-known. This project was formed to find the energy efficiency benefits of mass timber structures. The objectives were to (1) test the thermal performance of insulated mass wall structures in controlled laboratory conditions, (2) validate simulation models to expand performance to natural climatic conditions, (3) isolate the impact of the thermal properties of wood (thermal mass, thermal conductivity, moisture storage) on heating and cooling energy use and peak energy demand, and to optimize the performance. Currently, the designs used for CLT buildings have focused on structural and fire issues, and they do not consider the thermal mass benefits. Therefore, the thermal performance is not necessarily optimized.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Hierarchical Composites Patterned via 3D Printed Cellular Fluidics

Additive manufacturing of freeform structures containing multiple materials with deterministic spatial arrangement and interactions remains a challenge for most 3D printing processes, due to complex fabrication tool requirements and limitations in printability of some material classes. Here, in this paper, a versatile method is reported to produce architected composites using the concept of cellular fluidics, in which lattices of unit cells are used as templating scaffolds to guide flowable infill materials in a programmed spatial pattern, upon which they are cured in place to produce a deterministically ordered multimaterial solid. The lattice design relies on the unit cell size, type, strut diameter, surface wetting, and distribution of cellular structures to control liquid flow and retention. Individual unit cells are tuned to achieve reliable infilling and combined into higher-order architectures to achieve multiscale composite materials with disparate mechanical properties, including those considered non-printable. Lattice design considerations for leveraging capillary phenomena and demonstrate several methods of patterning polymers in 3D-printed cellular fluidic structures are presented. The concept of tuning the compressive response of an architected composite using a flexible-elastomer as the lattice and a stiff-epoxy as the infill material is illustrated.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Engineering of Exciton Spatial Distribution in CdS Nanoplatelets

Zinc-blende CdS nanoplatelets with atomically flat and very large {100} basal planes terminated solely by one type of element (either Cd or S atoms) are synthesized. Optical spectroscopy, X-ray diffraction, X-ray absorption, and transmission electron microscopy confirm that the surface structures of newly developed S-terminated CdS nanoplatelets are at least as well-defined as the original Cd-terminated nanoplatelets. Band gaps of the nanoplatelets are found to depend on not only the quantum-confined dimension (thickness) but also the nature of the surface termination. The facet structure dictates the packing of the ligands (carboxylate for Cd-terminated nanoplatelets and alkyl for S-terminated nanoplatelets), which causes a difference in the lattice strain and significantly affects the optical spectral width. Experimental and theoretical results reveal that engineering the exciton spatial distribution by the tailored synthesis of semiconductor nanocrystals with a precisely controlled surface structure is fully possible, which should open a new door for delivering the long-promised potential of semiconductor nanocrystals.

Cadmium sulfide↗
DOE OSTI2018

Accessibility of the pores in highly porous alumina films synthesized via sequential infiltration synthesis

Inorganic nanoporous materials with highly accessible pores are of great interest for the design of efficient catalytic, purification and detection systems. Limited access to the pores is a common problem associated with traditional approaches for the synthesis of porous materials, affecting the functionality of the low-density structure. Recently, infiltration of a nanoporous polymer template with inorganic precursors followed by oxidative annealing was proposed as a new and efficient approach to creating porous inorganic structures with controlled thickness, composition and pore sizes. Here, we report an ultra-high accessibility of the pores in porous films prepared via polymer-swelling-assisted sequential infiltration synthesis (SIS). Using a quartz crystal microbalance technique, we show the increased solvent adsorbing capabilities of highly porous alumina films as a result of high interconnectivity of the pores in such structures. The directionality and highly interconnected nature of the pores are demonstrated in experiments with the partial blocking of pore access by the deposition of a single-layer graphene that is not transparent to solvent. 60% of the pores remain accessible when only 20% of the surface is exposed to solvent. Using humidity detection as an example, we also show that highly porous alumina produced by polymer-swelling-assisted SIS is a promising candidate for sensing applications.

graphene↗
DOE OSTI2024

Complex Phase Transitions of Fully Rigid Sphere–Rod Amphiphiles Induced by Solvent Polarity in Dilute Solutions

Here we report complex macrophase and microphase transitions of rigid amphiphiles with spherical Keggin molecular clusters as the solvophilic block and rod-like rigid oligofluorene (OF) as the solvophobic block in mixed solvents of water and polar organic solvent. By properly adjusting the solvent polarity, the amphiphiles are found to respond accordingly by self-assembling into multilayered incomplete onion-like structures (10–25 vol % THF), single-layered vesicular structures (60 vol % THF), and an unexpected macrophase separation in the middle (40–50 vol % THF), which is due to the anomalous trends in Keggin solubility as a result of the nature of TBA + counterions. The rigidity of the OF block prevents the amphiphile from assembling by following the rule of packing parameters; instead, interdigitation among different rods leads to the formation of the solvophobic domain to achieve self-assembly. The incomplete onion structures are controlled by the interdigitation of rigid rods for the number of layers and the electrostatic interaction among Keggin head groups for the interlayer distance. When the degree of interdigitation becomes lower, the self-assembly process shows a trend that can be explained by the traditional rule of packing parameter. This study demonstrates the formation of different self-assembled structures by rigid amphiphiles and their transitions induced by solvent composition. The self-assembly (microphase separation) of rigid amphiphiles in a dilute solution could indeed represent a broad area containing complicated, uncharted rules.

36 MATERIALS SCIENCE↗
DOE OSTI2018

The Structure of the Biofilm-controlling Response Regulator BfmR from Acinetobacter baumannii Reveals Details of Its DNA-binding Mechanism

The rise of drug-resistant bacterial infections coupled with decreasing antibiotic efficacy poses a significant challenge to global health care. Acinetobacter baumannii is an insidious, emerging bacterial pathogen responsible for severe nosocomial infections aided by its ability to form biofilms. The response regulator BfmR, from the BfmR/S two-component system, is the master regulator of biofilm initiation in A. baumannii and is a tractable therapeutic target. Here we present the structure of A. baumannii BfmR using a hybrid approach combining X-ray crystallography, nuclear magnetic resonance spectroscopy, chemical crosslinking mass spectrometry, and molecular modeling. We also show that BfmR binds the previously proposed bfmRS promoter sequence with moderate affinity. We report that while BfmR shares many traits with other OmpR/PhoB family response regulators, some unusual properties were observed. Most importantly, we observe that when phosphorylated, BfmR binds this promoter sequence with a lower affinity than when not phosphorylated. All other OmpR/PhoB family members studied to date show an increase in DNA-binding affinity upon phosphorylation. Understanding the structural and biochemical mecha

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Rational design and observation of the tight interface between graphene and ligand protected nanocrystals

Heterostructures constructed of graphene and colloidal nanocrystals provide a unique way to exploit the coupled physical properties of the two functional building blocks. Studying the interface structure between the two constituent materials is important to understand the formation mechanism and the resulting physical and chemical properties. Along with ab initio calculations, we elucidate that the bending rigidity and the strong van der Waals interaction of graphene to the metal surface guide the formation of a tight and conformal interface. Using theoretical foundations, we construct colloidal nanocrystal-graphene heterostructures with controlled interfacial structures and directly investigate the cross-sectional structures of them at high resolution by using aberration-corrected transmission electron microscopy. Furthermore the experimental method and observations we present here will link the empirical methods for the formation of nanocrystal-graphene heterostructures to the mechanistic understanding of their properties.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Study of the effect of external heating and internal temperature build-up during polymerization on the morphology of porous polymethacrylate adsorbent

Modern day synthesis protocols of methacrylate monolithic polymer adsorbent are based on existing polymerization blueprint without a thorough understanding of the dynamics of pore structure and formation. This has resulted in unproductiveness of polymer adsorbent consequently affecting purity and recovery of final product, productivity, retention time and cost effectiveness of the whole process. The problems magnified in monolith scaling-up where internal heat buildup resulting from external heating and high exothermic polymerization reaction was reflected in cracking of the adsorbent. We believe that through careful and precise control of the polymerization kinetics and parameters, it is possible to prepare macroporous methacrylate monolithic adsorbents with controlled pore structures despite being carried out in an unstirred mould. This research involved the study of the effect of scaling-up on pore morphology of monolith, in other words, porous polymethacrylate adsorbents that were prepared via bulk free radical polymerization process by imaging the porous morphology of polymethacrylate with scanning electron microscope.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Water content modulation enables selective ion transport in 2D MXene membranes

Separation membranes are critical for a range of processes, including but not limited to water desalination, chemical and fuel production, and recycling and recovery applications. Fundamentally, there are intrinsic trade-offs between permeability and selectivity. Local water organization and content can impact membrane structure (short- and long-range) in laminar transition metal carbide (MXene) membranes and impact selective ion permeation. Intercalation of chaotropic cesium (Cs + ) ions within the layers reduces the water content in the membrane and at the surface which cannot be found in the intercalation of other ions. Additionally, 3D imaging using focused ion beam scanning electron microscopy showed fewer defects in the Cs-MXene membrane, due to reduced local water content, leading to more efficient ion sieving. X-ray diffraction and density functional theory calculations on the nanochannel structure demonstrated that the chaotropic ion results in the smallest nanochannel size and induces a stronger resistance to water-induced nanochannel swelling. With a narrower nanochannel, the Cs-MXene membrane limits ion transport pathways, resulting in more selective transport of lithium over other metal cations, as evidenced in both experiment and molecular dynamics simulations. In conclusion, our findings highlight the potential for controlling the structural organization of 2D MXene membranes to enable on-demand transport of ions for diverse applications.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Structural influences on charge carrier dynamics for small-molecule organic photovoltaics

We investigated the structural influences on the charge carrier dynamics in zinc phthalocyanine/fullerene (ZnPc/C{sub 60}) photovoltaic cells by introducing poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) and 2,5-bis(4-biphenylyl)-bithiophene (BP2T) between indium tin oxide and ZnPc layers. ZnPc films can be tuned to be round, long fiber-like, and short fiber-like structure, respectively. Time-resolved microwave conductivity measurements reveal that charge carrier lifetime in ZnPc/C{sub 60} bilayer films is considerably affected by the intra-grain properties. Transient photocurrent of ZnPc single films indicated that the charge carriers can transport for a longer distance in the long fiber-like grains than that in the round grains, due to the greatly lessened grain boundaries. By carefully controlling the structure of ZnPc films, the short-circuit current and fill factor of a ZnPc/C{sub 60} heterojunction solar cell with BP2T are significantly improved and the power conversion efficiency is increased to 2.6%, which is 120% larger than the conventional cell without BP2T.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Structures of glasses created by multiple kinetic arrests

X-ray scattering has been used to characterize glassy itraconazole (ITZ) prepared by cooling at different rates. Faster cooling produces ITZ glasses with lower (or zero) smectic order with more sinusoidal density modulation, larger molecular spacing, and shorter lateral correlation between the rod-like molecules. We find that each glass is characterized by not one, but two fictive temperatures T f (the temperature at which a chosen order parameter is frozen in the equilibrium liquid). The higher T f is associated with the regularity of smectic layers and lateral packing, while the lower T f with the molecular spacings between and within smectic layers. This indicates that different structural features are frozen on different timescales. The two timescales for ITZ correspond to its two relaxation modes observed by dielectric spectroscopy: the slower δ mode (end-over-end rotation) is associated with the freezing of the regularity of molecular packing and the faster α mode (rotation about the long axis) with the freezing of the spacing between molecules. Finally, our finding suggests a way to selectively control the structural features of glasses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Synergic regulation of mechanically interlocked molecules via lanthanide-contraction-based metal modulation and constituent ratios

A set of mechanically interlocked molecules (MIMs) can be synthesized efficiently using a one-pot procedure by selecting different trivalent lanthanide metal cations (M 3+ , M = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, or Lu) and adjusting the proportion of the reaction components. In this system, a flexible tetracationic macrocycle, often referred to as the “Texas-sized molecular box”, interacts with terephthalate dianions and trivalent lanthanide metal cations to form various structures. The transition from metal-organic rotaxane frameworks (MORFs) to metal-containing rotaxane supramolecular organic frameworks (RSOFs) is largely dictated by the lanthanide contraction effect, which leads to a decrease in the coordination number of the lanthanide ions. In addition, the nature of the MIMs within the MORFs can be fine-tuned by varying the ratio of the cation to the other components, allowing for additional control over the interlocked system. Furthermore, these findings demonstrate that the choice of metal cation and adjustments in the building block ratios component represent promising strategies for controlling the structures of MIM-based frameworks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Overall Water Splitting with Room-Temperature Synthesized NiFe Oxyfluoride Nanoporous Films

Freestanding and lightweight thin-films were rationally designed to serve as robust electrodes for renewable energy applications. A facile and scalable nanomanufacturing process was developed to fabricate these transformative thin-film electrodes (iron group mixed oxides) that exhibit a nanoporous structure and controllable composition. More specifically, electrodeposition and anodic treatments were employed to produce freestanding and lightweight metal oxides nanoporous layers (NPL). These NPL can be directly used as flexible and additive-free electrodes for renewable energy generation (water splitting) and storage (supercapacitor) applications without requiring binders and current collector and other additives. Significantly enhanced electrochemical performance was achieved due to the unique merits of the NPL: i) highly porous structure considerably increases the electrode/electrolyte interface, which facilitate electrochemical reactions; ii) NPL substantially increase the number of active sites that are favorable in electrochemical reactions; iii) residual metal network within the NPL forms a conductive framework, drastically improving electrode strength, flexibility and conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

0D and 2D: The Cases of Phenylethylammonium Tin Bromide Hybrids

Tin halide perovskites and perovskite-related materials have emerged as promising lead-free hybrid materials for various optoelectronic applications. While remarkable progress has been achieved in the development of organic tin halide hybrids with diverse structures and controlled dimensionalities at the molecular level, some controversial results that have been reported recently need to be addressed. For instance, different photophysical properties have been reported for two-dimensional (2D) (PEA) 2 SnBr 4 (PEA = phenylethylammonium) by several groups with distinct emission peaks at around 468 and 550 nm. Here we report our efforts in the synthesis of phenylethylammonium tin bromide hybrids with zero-dimensional (0D) and 2D structures, and characterizations of their structural and photophysical properties. 0D [(PEA) 4 SnBr 6 ][(PEA)Br] 2 [CCl 2 H 2 ] 2 was found to exhibit strong yellow emission peak at 566 nm with a photoluminescence quantum efficiency (PLQE) of ~90%, while 2D (PEA) 2 SnBr 4 had weak emission peak at 470 nm with a PLQE of <0.1%. Interestingly, 0D [(PEA) 4 SnBr 6 ][(PEA)Br] 2 [CCl 2 H 2 ] 2 can be converted into 2D (PEA) 2 SnBr 4 upon drying, which would return to 0D [(PEA) 4 SnBr 6 ][(PEA)Br] 2 [CCl 2 H 2 ] 2 upon addition of dichloromethane. Powder X-ray diffraction results confirmed the reversible transformation between 0D and 2D structures. Density functional theory calculations showed that excitons in 0D [(PEA) 4 SnBr 6 ][(PEA)Br] 2 [CCl 2 H 2 ] 2 are highly localized, resulting in a strongly Stokes shifted broadband emission, while delocalized electronic states in 2D (PEA) 2 SnBr 4 result in weaker exciton binding, a higher exciton mobility, and a higher nonradiative decay.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Response of Sulfonated Polystyrene Melts to Nonlinear Elongation Flows

Ionizable polymers form dynamic networks with domains controlled by two distinct energy scales, ionic interactions and van der Waals forces; both evolve under elongational flows during their processing into viable materials. A molecular level insight of their nonlinear response, paramount to controlling their structure, is attained by fully atomistic molecular dynamics simulations of a model ionizable polymer, polystyrene sulfonate. As a function of increasing elongational flow rate, the systems display an initial elastic response, followed by an ionic fraction-dependent strain hardening, stress overshoot, and eventually strain-thinning. As the sulfonation fraction increases, the chain elongation becomes more heterogeneous. Finally, flow-driven ionic assembly dynamics that continuously break and reform control the response of the system.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Computation-Guided Backbone Grafting of a Discontinuous Motif onto a Protein Scaffold

The manipulation of protein backbone structure to control interaction and function is a challenge for protein engineering. We integrated computational design with experimental selection for grafting the backbone and side chains of a two-segment HIV gp120 epitope, targeted by the cross-neutralizing antibody b12, onto an unrelated scaffold protein. The final scaffolds bound b12 with high specificity and with affinity similar to that of gp120, and crystallographic analysis of a scaffold bound to b12 revealed high structural mimicry of the gp120-b12 complex structure. The method can be generalized to design other functional proteins through backbone grafting.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Quantification of Energy Savings and Demand Reduction for a Heat Pump Integrated with Thermal Energy Storage (Final Report)

To mitigate the variation in demand on the electric grid, thermal energy storage (TES) is an alternative to electric batteries or installing new peaking power plants. Stakeholders and policy makers across the United States have expressed interests in promoting TES, as demonstrated by the US Department of Energy’s Grid-Interactive Efficient Buildings program and the efforts of various state legislatures. However, the cost value provided by TES are unclear. If reliable cost benefits were determined, stakeholders would have a clearer picture of the financial returns that can be gained from their investment in TES. The study in this report is conducted by ORNL with collaboration with Emerson the Helix Innovation Center. In the first part of this report, EnergyPlus was used to perform whole-building simulations for two residential buildings in Indianapolis and Atlanta. The HVAC system in both buildings were equipped with phase change material TES. The TES tank was charged in off-peak hours and discharged in peak hours to perform load shifting. First, the economic value implied by existing time-of-use (TOU) rates offered by utility companies was analyzed via whole-building simulation. Second, existing demand reduction (DR) incentives sourced from 3 different electrical grid administrators (i.e., California, Texas, and New England region) were surveyed to determine their implied value. The study suggests that the traditional value analysis that focuses on ROI for the building owner significantly undervalues TES technology making economic viability difficult. A more comprehensive value analysis that includes peak demand management and deferred capital for peaking power plants shows that TES should be economically viable but here the value is greater for the utility and requires large market penetration and aggregation to fully realize the benefits. Therefore, to facilitate commercialization, new business models are needed that include a broader range of stakeholders and distribute the value of TES proportionally. In the 2 nd part of this project, the benefits of a novel phase change material (PCM) integrated heat pump configuration were evaluated via detailed component based simulation. A one-dimensional PCM heat exchanger model which discretizes the PCM tank and refrigerant tubes into small control volumes is developed. Each control volume can have different PCM temperatures, PCM properties, and heat transfer coefficients. The PCM tank is charged by a wrapped tank condenser and discharged by an internal refrigerant coil. The PCM heat exchanger model is integrated into DOE/ORNL Heat Pump Design Model for heat pump system simulation. To demonstrate the performance of the PCM integrated heat pump, a case study in Chicago was performed. A Time-of-Use utility structure-based control strategy is implemented to schedule the PCM tank charging and discharging mode switching. Compared with a conventional electric heat pump, the PCM integrated heat pump shows superior performance on load shifting and utility cost reduction. As a result, the proposed system demonstrates 24.6% utility saving for cooling application and 25.8% utility saving for heating application.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗