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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

In-Use Interfacial Stability of Monoclonal Antibody Formulations Diluted in Saline i.v. Bags

The use of monoclonal antibodies (mAbs) for the treatment of a variety of diseases is rapidly growing each year. Many mAbs are administered intravenously using i.v. bags containing 0.9% NaCl (normal saline). We studied the aggregation propensity of these antibody solutions in saline and compared it with a low ionic strength formulation buffer. Furthermore, the mAb studied in this work is prone to aggregate, and is known to form a viscoelastic network at the air-solution interface. We observed that this interfacial elasticity increased when formulated in saline. In the bulk, the mAbs exhibited a tendency to self-associate that was higher in saline. We also studied the aggregation of the mAbs in the presence of polysorbate-20, typically added to formulations to mitigate interfacial aggregation. We observed that with surfactants, the presence of salt in the buffer led to a greater mAb adsorption at the interface and resulted in the formation of more particulate aggregates. Our results show that the addition of salt to the buffer led to differences in the interfacial aggregation in mAb formulations, showing that stress studies used to screen for mAb aggregation intended for i.v. administration should be performed in conditions representative of their intended route of administration.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Protocol to detect dilution cycles in chemostat experiments and estimate growth rate slopes with linear modeling with R software chemostat_regression

Chemostat growth chambers measure optical density over time and require manual calculation of growth rates. Here, we present chemostat_regression, R software that enables users to automatically identify chemostat cycles and estimate growth rate using a linear regression approach. We describe steps for creating requisite software environment(s), formatting input data, executing the software via command line/RStudio/R-Shiny, interpreting results, assessing the validity of results, and modifying input parameters.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

A Systematic Way to Extend the Debye–Hückel Theory beyond Dilute Electrolyte Solutions

An extended Debye–Hückel theory with fourth order gradient term is developed for electrolyte solutions; namely, the electric potential φ(r) of the bulk electrolyte solution can be described by ∇ 2 φ(r) = κ 2 φ(r) + L Q 2 ∇ 4 φ(r), where the parameters κ and L Q are chosen to reproduce the first two roots of the dielectric response function of the bulk solution. Three boundary conditions for solving the electric potential problem are proposed based upon the continuity conditions of involving functions at the dielectric boundary, with which a boundary element method for the electric potential of a solute with a general geometrical shape and charge distribution is derived. Solutions for the electric potential of a spherical ion and a diatomic molecule are found and used to calculate their electrostatic solvation energies. In this work, the validity of the theory is successfully demonstrated when applied to binary as well as multicomponent primitive models of electrolyte solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Li-Metal Anode in Dilute Electrolyte LiFSI/TMP: Electrochemical Stability Using Ab Initio Molecular Dynamics

Ab initio molecular dynamics simulations were performed for Li + conducting electrolytes based on trimethyl phosphates (TMP) and lithium bis(fluorosulfonyl)imide (Li + FSI – ) salt in contact with a Li-metal electrode. We focused on the transient-state behavior at the electrolyte, interfacial electrolyte–Li-metal electrode, and lithium reference electrode–electrolyte–Li-metal electrode to study dynamics and activation energy barriers of the Li + ion, electrochemical and thermal stability of the interface electrode-electrolyte, and potential behavior of the Li-metal electrode, respectively. Our results show that in the most stable state, Li + ions are tetrahedrally coordinated to three TMPs and one FSI – . The inner solvation shell of a Li-ion is composed of three TMP and one FSI – in one contact ion-pair and four TMPs in a solvent-separated ion-pair. On the other hand, Li-ions transport through electrolyte cages takes place when they are coordinated with three or less molecules that could be a combination of TMPs and FSI – . The decomposition pathway of the LiFSI salt when in direct contact with the Li-metal anode starts with defluorination of FSI – , rapidly losing F– to the lithium surface, forming LiF species. The remaining FSO 2 NSO 2 –2 with the addition of 2e – from the Li-metal decomposes into SO 2 –2 and NFSO 2 –2 . SO 2 –2 deposits on the Li-surface and decomposes into Li 2 O and Li 2 S. The remaining NFSO 2 –2 defluorinates, losing F – ion to the lithium surface, resulting in LiF and the remaining NSO 2 –1 deposits on the lithium surface and decomposes in the following picoseconds, forming several binary compounds such as Li 3 N, Li 2 S and Li 2 O. In contrast, when the salt is solvated by the TMP molecules, avoiding a direct contact with the Li metal electrode, only one defluorination occurs, decomposing the FSI – into FSO 2 NSO 2 –2 and a F – . The two anions remain stable as they are solvated by the TMP molecules. Furthermore, we also analyzed the open circuit potential energy (OCPE) of the Li-metal electrode during the SEI formation. OCPE is calculated from the average local potential profile difference within the Li-metal electrode and a pristine Li-crystal reference electrode (LRE). When no SEI is formed, the Li-metal electrode has an average OCPE of +0.36 eV vs LRE. Due to the formation of a SEI, the Li-metal electrode has an average OCPE between -0.07 and -0.21 eV vs LRE. The OCPE of the Li-metal electrode decreases by ~0.42 eV when a SEI is formed.

25 ENERGY STORAGE↗
DOE OSTI2021

Charge Trapping in Polymer Electrets with Highly Dilute Blended Arylamine Donors

The nature of and ability to control biasing across dielectrics is a key area of research for the design of more versatile organic field-effect transistors (OFETs). One important technique to achieve such control is the inclusion of donor or acceptor molecules in the dielectric to modulate charge trapping therein. Here in this work, we report the effects of the additive concentration on OFETs with two different arylamines blended in polystyrene (PS) dielectrics, N,N'-diphenyl-N,N'-di-p-tolylbenzene-1,4-diamine (MPDA) and 4-anilinotriphenylamine (PATPA), as well as a comparison between PATPA/PS blends and dielectrics where PATPA was chemically tethered to the PS matrix. Dielectrics included in OFETs were subject to charging, and their charging capacity and stability were extracted from the OFET threshold voltages. For both MPDA/PS and PATPA/PS, blends with additive mole fractions as low as χ = 3 × 10 –4 were sufficient to cause increases in the charge trapping relative to pure PS dielectrics. We observed a pronounced inverse relationship between the capacity and stability of blended systems at larger mole fractions (χ = 10 –2 ) where the interadditive molecule distances became comparable to their size (~1 nm). Differences between MPDA and PATPA behaviors were consistent with their different structures and sizes. Furthermore, we found a small effect on electronic trapping arising from the chemical tethering of PATPA to the PS matrix. This result was consistent with the changes made to the additive during the tethering process and small compared to the observed differences arising from the concentration. These results suggest that the average intermolecular separation is a key determinant of charge storage stability in blended dielectrics.

36 MATERIALS SCIENCE↗