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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Mixing Behavior in Small Molecule: Fullerene Organic Photovoltaics [On the Mixing Behavior in Small Molecule: Fullerene Organic Photovoltaics]

Here, we report a novel method to determine the amount of pure, aggregated phase of donor and acceptor in organic photovoltaic (OPV) bulk heterojunctions. By determination of the diffraction intensity per unit volume for both donor and acceptor, the volume content of pure, aggregated donor and acceptor in the blend can be determined. We find that for the small molecule X2:[6,6]-phenyl-C61-butyric acid methyl ester (PCBM) system, in contrast to most polymer systems, all the PCBM is aggregated, indicating there is negligible miscibility of PCBM with X2. This provides an explanation why the performance of OPV devices of X2:PCBM are high over a large range of PCBM concentrations. This is in contrast to many other OPV blends, where PCBM forms a mixed phase with the donor and does not provide sufficient transport for electrons when the PCBM concentration is low. This study demonstrates that a mixed phase is not necessarily a requirement for good OPV device performance.

14 SOLAR ENERGY↗
DOE OSTI2023

CFD Simulation of the Dosing Behavior within the Atomic Layer Deposition Feeding System

The effective operation of atomic layer deposition (ALD) feeding system is the premise of realizing specific ALD processes. In the present work, a detailed computational fluid dynamics (CFD) model of the feeding system has been developed and validated, which accounts for the roles of ALD valves and manifolds. A numerical simulation of the compressible fluid flow and heat/mass transfer within the feeding system was conducted. The dosing amounts and the spatiotemporal distributions of the precursors can be accurately predicted using the CFD model, as validated by experimental results. Different precursors, operating conditions, and structures of the feeding system were simulated and analyzed to examine the operating flexibility of the feeding system. The simulation results can be adopted as the upstream boundary conditions for simulations of the ALD process in the reaction chamber. The substrate-scale simulation indicates that the effect of the feeding system on the film deposition is highly related to the surface kinetics of ALD. The present work can serve as a guide for the development and optimization of different ALD-based processes via proper operation and even the design of the feeding system.

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

High-Pressure Behavior of C 2 I 2 and Polymerization to a Conductive Polymer

Crystalline diiodoacetylene (C 2 I 2 ) was synthesized and then examined under high-pressure conditions using synchrotron X-ray diffraction, Raman/infrared spectroscopies, and first-principles calculations. At ~0.3 GPa, the starting tetragonal (P$_{4_{2}}$/n) phase, which is stabilized by donor-acceptor interactions, changes into a new orthorhombic structure (Cmca) that is more densely packed and analogous to the low-temperature phase of acetylene. Above approximately 4 GPa, compressed C 2 I 2 molecules in the Cmca structure begin to polymerize to form a predominantly sp 2 amorphous carbon network that maintains a significant fraction of C-I bonds. Transport measurements demonstrate that the polymeric material is electrically conducting. The magnitude of the electrical conductivity is similar to Br-doped polyacetylene and undoped trans-polyacetylene at 8 GPa and 1 atm, respectively. Elemental analyses performed on recovered samples show that the iodine concentration varies with specific processing conditions. Optimization of the pressure-induced polymerization pathway could allow for enhanced electrical properties to be realized, in addition to postpolymerization functionalization using the weak C-I bonds.

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

Localized High Concentration Electrolyte Behavior near a Lithium-Metal Anode Surface

Wide-scale practical application of rechargeable lithium-metal batteries remains a significant challenge due to dendrite growth. To overcome this challenge, electrolytes must be designed to allow for the formation of protective solid electrolyte interphase (SEI) layers on the highly reactive lithium-metal anode (LMA) surfaces. Recently, novel localized high-concentration electrolytes (LHCEs) were introduced as a potential solution to enable dendrite-free cycling of LMAs, by using an inert solvent to “dilute” the high concentration electrolytes. Ideally, the diluent itself does not dissolve the salt but is miscible with the solvent to form a localized high concentrated salt/solvent cluster surrounded by the diluent. However, detailed structure and potential surface reactions that may take place in LHCE environment are not yet clear. In this work, we investigated the reactivity of a 1M lithium bis(fluorosulfonyl)imide (LiFSI) in a mixture of dimethoxyethane (DME)/Tris(2,2,2-trifluoroethyl)orthoformate (TFEO) (1:3 by mol) electrolyte near a Li metal surface based on density functional theory and ab-initio molecular dynamics (MD) simulations. Selected liquid interfacial configurations were obtained from classical MD simulasults indicate that when salt and TFEO molecules are close to each other and to the surface, fluorine anions resulting from the fast salt anion decomposition can trigger a cascade of reactions that lead to the decomposition of TFEO. However, if the Li cation is initially solvated by DME and the anion forming a complex, the stability of the anion increases significantly. The Li solvated structure is implied in the LHCE concept; however statistically the larger amount of TFEO molecules suggest also the first scenario leading to TFEO decomposition. Therefore, the broader implication of our simulations is that the defluorination of TFEO may contribute, together with the anion decomposition, to the observed rapid formation of a stable SEI on the surface of the lithium metal; consequently, favorably affecting the stability of LMAs during battery operation.

Zheng, Yu↗
DOE OSTI2022

Concentration-dependent ion correlations impact the electrochemical behavior of calcium battery electrolytes.

Ion interactions strongly determine the solvation environments of multivalent electrolytes even at concentrations below that required for practical battery-based energy storage. This statement is particularly true of electrolytes utilizing ethereal solvents due to their low dielectric constants. These solvents are among the most commonly used for multivalent batteries based on reactive metals (Mg, Ca) due to their reductive stability. Recent developments in multivalent electrolyte design have produced a variety of new salts for Mg2+ and Ca2+ that test the limits of weak coordination strength and oxidative stability. Such electrolytes have great potential for enabling full-cell cycling of batteries based on these working ions. However, the ion interactions in these electrolytes exhibit significant and non-intuitive concentration relationships. In this work, we investigate a promising exemplar, calcium tetrakis(hexafluoroisopropoxy)borate (Ca(BHFIP)(2)), in the ethereal solvents 1,2-dimethoxyethane (DME) and tetrahydrofuran (THF) across a concentration range of several orders of magnitude. Surprisingly, we find that effective salt dissociation is lower at relatively dilute concentrations (e.g. 0.01 M) than at higher concentrations (e.g. 0.2 M). Combined experimental and computational dielectric and X-ray spectroscopic analyses of the changes occurring in the Ca2+ solvation environment across these concentration regimes reveals a progressive transition from well-defined solvent-separated ion pairs to de-correlated free ions. This transition in ion correlation results in improvements in both conductivity and calcium cycling stability with increased salt concentration. Comparison with previous findings involving more strongly associating salts highlights the generality of this phenomenon, leading to important insight into controlling ion interactions in ether-based multivalent battery electrolytes.

Hahn, Nathan T.↗