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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The Effects of Polyolefin Structure and Source on Pyrolysis-Derived Plastic Oil Composition

Seven types of plastics were pyrolyzed in a fluidized bed reactor: post-consumer recycled (PCR) high-density polyethylene (HDPE), PCR polypropylene (PP), virgin resins of varying molecular weights of HDPE, virgin resins of low-density polyethylene (LDPE), linear low-density polyethylene (LLDPE), and (PP). Pyrolysis produced non-condensable gases (C1-C3), liquid phase products (C4-C40), and solids (C40+ and chars), with alkane, alkene, alkadiene, aromatic, and multi-cycloaromatics as the predominant compounds. Polymer structure had the greatest impact on product distribution, with minimal influence from molecular weight. Branches in polyethylene (PE) acted as thermal defects initiating degradation. Higher branch density in PE led to increased concentrations of aromatics, branched alkanes, and internal alkenes. PP and PE exhibited distinct degradation mechanisms, with PP requiring less energy for decomposition and yielding more oil. Here, pyrolysis oil from PCR HDPE and PCR PP contained a higher proportion of branched compounds. Additives in PCR plastics may promote isomerization during pyrolysis.

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

Thermal Scattering Law Data Development for Paraffin Wax

Paraffin wax is often used as a nuclear moderator to slow down the fast neutrons in experimental critical assemblies [1]. It is a colorless and soft solid material that consists primarily of straight-chain alkanes (n-alkanes), which are hydrocarbons with the general formula CnH2n+2 [2-3]. The length of the hydrocarbon chain ranges from C20 to C30 and higher [2]. It is distinguished by its solid state at room temperature and begins to melt above approximately 310 K [4]. Paraffin wax is a commonly employed substance in the manufacture of shielding. One of its noteworthy characteristics is its ability to effectively absorb the neutrons. Also, it possesses a high macroscopic cross section, which enables it to efficiently moderate neutrons. As a result, paraffin wax is extensively utilized in various applications where moderation and shielding of neutrons are needed. For simulations, it is necessary to evaluate its thermal scattering law (TSL) and cross sections. Computationally, classical molecular dynamics (CMD) simulations provide the capability of simulating atomic details. For example, several unary, binary, and few multi component mixtures have been investigated of the paraffin model by using molecular dynamics simulations [5-12]. An assessment of thermal neutron scattering in a heavy paraffinic oil treated both as a solid and a viscous fluid containing 25% linear branched paraffin (C30H62), 35% one ring cycloalkane (C30H60), 15% two rings cycloalkane (C30H58), and 25% aromatic (C30H60) chains has been studied using CMD simulations for producing TSL data [13]. Nevertheless, there is lack of TSL and cross section data for paraffin wax as most of the reported analyses focus on the unary and binary mixture of n-alkanes, which is not consistent with actual paraffin wax [2]. In this work, we applied the equilibrium CMD simulations technique to explore the structure and dynamical properties of wax, which are fundamental input to calculate the TSL. A paraffin wax system was modeled using the CMD code LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) [14-15] with the semi-empirical COMPASS [16] force field. The density of state (DOS) was calculated from the normalized velocity autocorrelation function (VACF), which is the Fourier transform of the normalized VACF. The DOS was used for the calculation of the TSL and thermal scattering cross sections. The paraffin wax atomic system was constructed by using the MedeA material design platform [17], and was benchmarked using available properties (i.e., density, bond lengths, angles, diffusivity, and viscosity).

Nuclear Criticality Safety Program (NCSP)↗
NASA NTRS1987

Solid sulfur in vacuum: Sublimation effects on surface microtexture, color and spectral reflectance, and applications to planetary surfaces

A form of sulfur that is white at room temperature and very fluffy in texture has been found in laboratory experiments on the effects of vacuum sublimation (evaporation) on solid sulfur. This work is an outgrowth of proton sputtering experiments on sulfur directed toward understanding Jovian magnetospheric effects on the surface of Io. Fluffy white sulfur is formed on the surface of solid yellow, tan, or brown sulfur melt freezes in vacuum by differential (fractional) evaporation of two or more sulfur molecular species present in the original sulfur; S(8) ring sulfur is thought to be the dominant sublimination phase lost to the vacuum sink, and polymeric chain sulfur S(u) the dominant residual phase that remains in place, forming the residual fluffy surface layer. The reflectance spectrum of the original sulfur surface is greaty modified by formation of the fluffy layer: the blue absorption band-edge and shoulder move 0.05 to 0.06 microns toward shorter wavelengths resulting in a permanent increase in reflectivity near 0.42 to 0.46 microns; the UV reflectivity below 0.40 microns is reduced. This form of sulfur should exist in large quantity on the surface of Io, especially in hotspot regions if there is solid free sulfur there that has solidified from a melt. Its color and spectra will indicate relative crystallization age on a scale of days to months and/or surface temperature distribution history.

Nash, D. B.↗
NASA NTRS2010

The Origins and Evolution of Molecules in Icy Solids

Astronomical observations of the past few decades have revealed the existence of a variety of molecules in extraterrestrial ices. These molecules include H2O, CO, and CO2, and organics such as CH4, CH30H, and C2H6. Some ices are dominated by polar molecules, while non-polar species appear to dominate others. Observations, mainly in the radio and IR regions, have allowed the inference of other solid-phase molecules whose formation remains difficult to explain by gas-phase chemistry alone. Several laboratory research groups have reported on extensive experiments on the solid-phase reaction chemistry of icy materials, generally as initiated by either ionizing radiation or vacuum-UV photons. These experiments not only permit molecular identifications to be made from astronomical observations, but also allow predictions of yet unidentified molecules. This laboratory approach has evolved over more than 30 years with much of the earliest work focusing on complex mixtures thought to represent either cometary or interstellar ices. Although those early experiments documented a rich solid-state photo- and radiation chemistry, they revealed few details of reactions for particular molecules, partly due to the multi-component nature of the samples. Since then, model systems have been examined that allow the chemistry of individual species and specific reactions to be probed. Reactions involving most of the smaller astronomical molecules have now been studied and specific processes identified. Current laboratory work suggests that a variety of reactions occur in extraterrestrial ices, including acid-base processes, radical dimerizations, proton transfers, oxidations, reductions, and isomerizations. This workshop presentation will focus on chemical reactions relevant to solar system and interstellar ices. While most of the work will be drawn from that to which the speaker has contributed, results from other laboratories also will be included. Suggestions for future studies will be made, with an emphasis on some present deficiencies. The speaker's work has been generously supported by these NASA research programs: Cassini Data Analysis, Exobiology, Mars Fundamental Research, Outer Planets Research, Planetary Atmospheres, Planetary Geology and Geophysics, and the NASA Astrobiology Institute.

Hudson, Reggie L.↗
NASA NTRS1986

Adhesion and wear resistance of materials

Recent studies into the nature of bonding at the interface between two solids in contact or a solid and deposited film have provided a better understanding of those properties important to the adhesive wear resistance of materials. Analytical and experimental progress are reviewed. For simple metal systems the adhesive bond forces are related to electronic wave function overlap. With metals in contact with nonmetals, molecular-orbital energy, and density of states, respectively can provide insight into adhesion and wear. Experimental results are presented which correlate adhesive forces measured between solids and the electronic surface structures. Orientation, surface reconstruction, surface segregation, adsorption are all shown to influence adhesive interfacial strength. The interrelationship between adhesion and the wear of the various materials as well as the life of coatings applied to substrates are discussed. Metallic systems addressed include simple metals and alloys and these materials in contact with themselves, both oxide and nonoxide ceramics, diamond, polymers, and inorganic coating compounds, h as diamondlike carbon.

Buckley, D. H.↗
DOE OSTI2026

High-pressure melt dynamics in shock-compressed titanium

In this work we study the high-pressure melting behavior of titanium using laser-driven shock compression with in situ femtosecond x-ray diffraction and molecular-dynamics simulations based on a machine-learned interatomic potential. The MD simulations predict the solid-liquid coexistence on the Hugoniot in the ∼111−124GPa range. Experimentally, we observe the first evidence of liquid at 86 GPa. We also observe pronounced microstructural changes with pressure, with strong grain refinement associated with the emergence of liquid, within the solid-liquid coexistence (∼110−126GPa). Above 126 GPa, we observe the persistence of residual levels of highly textured crystalline Ti to ∼180GPa, well above the expected melt completion pressure. We discuss the accuracy that current laser-shock experimental platforms have at determining the melt onset and completion pressures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Dynamic Monkey Bar Mechanism of Superionic Li–ion Transport in LiTaCl 6

Here, the LiTaCl 6 solid electrolyte has the lowest activation energy of ionic conduction at ambient conditions (0.165 eV), with a record high ionic conductivity for a ternary compound (11 mS cm –1 ). However, the mechanism has been unclear. We train machine-learning force fields (MLFF) on ab initio molecular dynamics (AIMD) data on-the-fly and perform MLFF MD simulations of AIMD quality up to the nanosecond scale at the experimental temperatures, which allows us to predict accurate activation energy for Li-ion diffusion (at 0.164 eV). Detailed analyses of trajectories and vibrational density of states show that the large-amplitude vibrations of Cl – ions in TaCl 6 – enable the fast Li-ion transport by allowing dynamic breaking and reforming of Li–Cl bonds across the space in between the TaCl 6 – octahedra. We term this process the dynamic-monkey-bar mechanism of superionic Li + transport which could aid the development of new solid electrolytes for all-solid-state lithium batteries.

25 ENERGY STORAGE↗
DOE OSTI2021

Vapor–liquid equilibrium of water with the MB-pol many-body potential

Among the many existing molecular models of water, the MB-pol many-body potential has emerged as a remarkably accurate model, capable of reproducing thermodynamic, structural, and dynamic properties across water's solid, liquid, and vapor phases. In this work, we assessed the performance of MB-pol with respect to an important set of properties related to vapor-liquid coexistence and interfacial behavior. Through direct coexistence classical molecular dynamics simulations at temperatures of 400 K < T < 600 K, we calculated properties such as equilibrium coexistence densities, vapor-liquid interfacial tension, vapor pressure, and enthalpy of vaporization and compared the MB-pol results to experimental data. We also compared rigid vs fully flexible variants of the MB-pol model and evaluated system size effects for the properties studied. We found that the MB-pol model predictions are in good agreement with experimental data, even for temperatures approaching the vapor-liquid critical point; this agreement was largely insensitive to system sizes or the rigid vs flexible treatment of the intramolecular degrees of freedom. Furthermore, these results attest to the chemical accuracy of MB-pol and its high degree of transferability, thus enabling MB-pol's application across a large swath of water's phase diagram.

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

Stability and metallization of solid oxygen at high pressure

The phase diagram of oxygen is investigated for pressures from 50 to 130 GPa and temperatures up to 1200 K using first-principles theory. A metallic molecular structure with the P6 3 /mmc symmetry (η' phase) is determined to be thermodynamically stable in this pressure range at elevated temperatures above the ε(O 8 ) phase. Crucial for obtaining this result is the inclusion of anharmonic lattice dynamics effects and accurate calculations of exchange interactions in the presence of thermal disorder. Overall, we present analysis of electronic, structural, and thermodynamic properties of solid oxygen at 0 K and finite temperature with hybrid exchange functionals, including a comparison with available experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Titanium isotope systematics of refractory inclusions: Echoes of molecular cloud heterogeneity

Calcium-aluminum-rich inclusions (CAIs) are highly refractory objects found in different chondrite groups and represent some of the oldest known solids of the Solar System. As such, CAIs provide key information regarding the conditions prevailing in the solar protoplanetary disk as well as subsequent mixing and transport processes. Many studies have investigated CAIs for their isotopic compositions and reported nucleosynthetic isotope anomalies in numerous elements, which are typically explained by the variable incorporation of isotopically highly anomalous presolar phases. However, with the exception of 54 Cr-enriched nanospinels, the exact presolar phases responsible for the isotopic heterogeneities are yet to be identified. To address this issue, we here present in-situ Ti isotopic analyses obtained on a diverse set of CAIs from various CV3 chondrites. In this work, the in-situ measurements were performed by targeting individual mineral phases of 15 CAIs with laser-ablation mass spectrometry and indicate significant inter- and intra-CAI isotopic heterogeneity in the neutron-rich isotope 50 Ti. This is particularly pronounced for primitive fine-grained CAIs, whereas coarse-grained CAIs, which have been subject to melting, exhibit smaller degrees of Ti isotopic heterogeneity. To further investigate this Ti isotopic heterogeneity, we additionally obtained Ti isotopic compositions of sequential acid leachates from two fine-grained and two coarse-grained CAIs derived from CV3 chondrites. In contrast to potential expectations from the first part of the study, we do not observe any significant intra-CAI Ti isotopic heterogeneity between the different leaching steps. The lack of intra-CAI Ti isotopic heterogeneity in the acid leachate samples of this study likely reflects that the leaching procedure is unable to efficiently separate the carriers of isotopically anomalous Ti in CAIs. By comparing the bulk CAI Ti isotope compositions with Ti isotope data for hibonite-rich objects from the literature, we find that the range of Ti isotope compositions recorded by CAIs from various chondrite groups can be accounted for by the averaging of hibonite grains. In turn, the variable Ti isotope compositions of hibonite grains can be explained by the averaging of isotopically diverse presolar grains present in the Sun’s parental molecular cloud. This effect of averaging is statistically supported by the central limit theorem, and the concept has the potential to be useful for other isotopic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1992

Modification of primordial ices by cosmic rays as simulated by cyclotron irradiation

Frozen CH4 and CH4/Ar mixtures closed into metal cuvettes and open to the vacuum were irradiated at 15 and 77 K with 10 - 20 MeV p and He-3(2+) ions in order to simulate the effect of cosmic rays on solid organic matter in space. Ices exposed to vacuum represent surfaces of icy systems whereas closed systems stand for bulk ices. The products were analyzed by MS, SEM, RBS, ERDA, H-1-NMR, HPLC, GC-MS, NEXAFS, and FT-IR. Volatile products consisted of a mixture of low molecular species, e.g., C2H2, C2H4, C2H6, and long linear aliphatic and olefinic compounds. The formation of polycyclic aromatic hydrocarbons (PAH's) and related species in solid CH4 is due to a multi-center reaction within one collision cascade and is governed by energy density effects with critical linear energy transfer values L(sub T) between 2 and 10 keV/micron. Open ices exhibit preferential hydrogen release resulting in an increased carbonization as compared to more hydrogen rich molecules protected inside large icy bodies.

Kaiser, R. I.↗
DOE OSTI2026

Solid-State Side-Chain Functionalization of Conjugated Polymers for Expanded Chemical and Functional Versatility

Conjugated polymers that integrate diverse chemical functionalities with high electronic performance are essential for advanced organic electronic, optoelectronic, and biointerfaced technologies. Achieving such multifunctionality typically requires grafting functional units onto polymer side chains. However, conventional solution-phase approaches remain constrained by solubility limitations, side-chain-induced packing disruptions, and challenges in preserving charge transport. Here, we introduce a solid-state side-chain functionalization strategy that exploits a swellable polar side-chain architecture and azide–alkyne click chemistry to enable efficient molecular diffusion and reaction throughout predeposited polymer thin films. This approach substantially broadens the chemical compatibility of graftable units and mitigates the adverse effects on the electrical property. Moreover, the method supports spatially selective functionalization within a continuous film, enabling the patterned incorporation of chemically distinct groups to produce spatially defined optical properties. Here, this solid-state strategy thus provides a versatile platform for constructing conjugated polymers with expanded chemical versatility, preserved electronic performance, and programmable spatial functionality.

Conjugated polymers↗
DOE OSTI2021

Probing molecular vibrations by monochromated electron microscopy

Chemical bonds fundamentally determine molecular properties and are prevalently characterized by various spectroscopic means such as infrared and Raman spectroscopies. However, the spatial resolution of these conventional approaches is insufficient to reveal nanoscale features. Recently, monochromated electron energy-loss spectroscopy (EELS) in the transmission electron microscope achieved a groundbreaking energy resolution of a few millielectronvolts and enabled direct observation of molecular vibrational spectrum with unmatched spatial resolution. Vibrational EELS is widely applicable to both organic and inorganic matter in the solid state or liquid phase. In this study, we introduce recent advancements and key concepts of this method, compare with other spectroscopic techniques, and discuss future developments for potential applications in research fields centered on catalysts, polymers, and live cells.

Vibrational Spectroscopy↗
DOE OSTI2024

A methodology for selection of solid desiccants in energy recovery ventilators

Controlling indoor humidity levels is essential for maintaining acceptable indoor air quality in buildings. The use of energy recovery ventilators (ERVs) is an energy-efficient way to regulate indoor air humidity. Fixed-bed regenerators and rotary wheels are widely used ERVs because of their high sensible and latent effectiveness. These ERVs are made of desiccant-coated substrates, which enable them to transfer moisture between the supply and exhaust air streams. However, the moisture transfer ability of ERVs depends on the physiochemical and sorption properties of desiccants. Extensive, full-scale experiments are required to determine the best desiccant material for these systems. This paper presents a simplified method of selecting suitable desiccant materials for ERVs. The methodology involves important characterization methods, literature correlations for performance prediction, and cost-effective testing methods prior to full-scale testing, and full-scale test methods are discussed in detail. Furthermore, the performance of a few newly derived materials is evaluated and compared with that of conventional desiccants such as silica gel and molecular sieves. The highest latent effectiveness was obtained for composite of super absorbent polymer (SAP) with potassium formate (SAP-HCO2K-50 %), all-polymer porous solid desiccant (APPSD) and metal organic framework (MOF)–MIL–101 (Cr), followed by activated carbon fibre felt (ACFF) Silica sol-LiCl30, SAP, silica gel, MOF–303, and molecular sieve. Researchers and manufacturers would benefit from the proposed methodology and presented data in developing new desiccant materials for ERV applications.

Energy recovery↗
DOE OSTI2025

Tabletop soft x-ray absorption spectroscopy for molecular fingerprinting

For applications related to nuclear security, safeguards, and nonproliferation, it is often critical to know the molecular compositions of lanthanide- and actinide-containing samples. Spectroscopy is a widely used tool that looks at the interaction between light and matter: Different species absorb or emit light at unique wavelengths which act as signatures. However, there is a limited number of tools that can achieve high-sensitivity, accurate measurements of lanthanide and actinide molecular compositions. Candidate methods include mass spectrometry, which usually destroys at least part of the sample and requires complicated stoichiometry to guess the original sample’s molecular compositions; optical spectroscopies, which have great atomic but limited molecular sensitivities or other drawbacks which make sensing molecules difficult like limited light sources or strong absorption in the atmosphere; and nuclear spectroscopies (gamma, neutron) which also have limited sources and long (>minute) collection times. As such, the purpose of our research is to develop a new tool to better distinguish between subtle differences in molecules containing lanthanides and actinides. Soft x-ray spectroscopy is sensitive to molecular form and is minimally intrusive/nondestructive to the sample. However, soft x-ray light with sufficient brightness for spectroscopy is typically limited to user-facilities like synchrotrons or free electron lasers, where beamtimes are competitive, and work with radiological materials may be difficult or entirely prohibited. To overcome this issue, our Team has developed a custom tabletop laser-driven, soft x-ray light source which employs high harmonic generation (HHG). Soft x-ray spectroscopy can distinguish between subtly different molecules, in the spectral range which we need to study these heavy elements. A tabletop system provides an effective and affordable tool to find both the elemental and chemical specificity of lanthanide and samples. Creating a light source in the soft x-ray spectrum is difficult because these wavelengths in the range 5-20 nm (20-350 eV photon energies) only penetrate several 100s of nm in most solid materials and only reflect well in shallow, grazing incident angles. The results are applicable to nuclear forensics, because molecular fingerprinting of lanthanide and actinide samples can be used to back out the origin and processing method of nuclear materials (Skrodzki, et al.).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mechanisms of Zn removal from water by amorphous geopolymer: Molecular-level insights from X-ray absorption spectroscopy, isotope fractionation, and surface complexation modeling

Porous geopolymers have attracted widespread attention as promising heavy metal adsorbents that can be synthesized from aluminosilicate solid wastes. However, the precise microstructural evidence for adsorbed heavy metals on geopolymers remains unclear due to the insensitivity of conventional characterization techniques on minerals with amorphous structure and surface disorder. Batch adsorption and column experiments coupled with X-ray absorption spectroscopy (XAS), Zn stable isotope, and surface complexation model (SCM) were employed to reveal the Zn removal mechanisms with coal fly ash porous geopolymer (CFAPG) at a molecular scale. The macroscopic kinetic and isothermal adsorption of Zn on CFAPG were well described by the pseudo-second-order model and Bi_Langmuir equation, respectively, indicating the presence of abundant heterogeneous active sites on the CFAPG surface. Further, two types of active sites on the CFAPG surface were identified by XAS coupled with Zn isotopes in batch experiments at pH <= 6.0: one is pH-dependent and associated with tetrahedral zinc coordi-nation, and the other is pH-insensitive and associated with octahedral zinc coordination; these sites were confirmed by the bidentate SCM as the variable charge site (surface complexation, >S-OH) and the permanent negative charge site (cation exchange, >X - ), respectively. Furthermore, the important contribution of surface co -precipitation besides surface complexation and cation exchange to the Zn adsorption on CFAPG was identified by XAS coupled with SCM in a flow-through column experiment at pH >6.0. These investigations provide a systemic understanding of the Zn adsorption mechanisms on CFAPG and an SCM reference for the application and prediction of geopolymers in heavy metal-contaminated water remediations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1994

Hydrogen and related materials at high density: Physics, chemistry and planetary implications

Recent studies of low-Z molecular materials including hydrogen to multimegabar pressures (less than 300 GPa) have uncovered a range of phenomena relevant to understanding the nature of the interiors of the outer planets and their satellites. Synchrotron x ray diffraction measurements (to 42 GPa) have been used to determine the crystal structure of the solid (hexagonal-close packed) and equation of state. Sound velocities in fluid and solid hydrogen (to 24 GPa) have been inverted to obtain elastic constants and aggregate bulk and shear moduli. In addition, an improved intermolecular potential has been determined which fits both static and shock-wave data. Use of the new potential for the molecular envelope of Jupiter suggests the need for major revisions of existing Jovian models or a reanalysis of reported free oscillations for the planet. Studies at higher pressures (greater than 100 GPa) reveal a sequence of pressure-induced symmetry-breaking transitions in molecular hydrogen, giving rise to three high-pressure phases (1, 2, and 3). Phase 1 is the rotationally disordered hcp phase which persists from low pressure to well above 100 GPa at high temperature (e.g., 300 K). Phase 2 is a low-temperature, high-pressure phase (transition at 100 GPa and 77 K in H2) with spectral features indicative of partial rotational ordering and crystallographic distortion. The transition to Phase 3 at 150 GPa is accompanied by a weakening of the molecular bond, gradual changes in orientational ordering, strong enhancement of the infrared intramolecular vibrational absorption, and strong intermolecular interactions similar to those of ambient-pressure network solids. Studies of the phase diagram reveal a triple point near 130 K and 160 GPa. Higher pressure measurements of vibrational spectra place a lower bound of approximately 250 GPa on the predicted transition pressure for dissociation of molecular hydrogen to form a monatomic metal.

Hemley, R. J.↗
DOE OSTI2024

Effect of Zwitterionic Additives on Solvation and Transport of Sodium and Potassium Cations in (Ethylene Oxide)10: A Molecular Dynamics Simulation Study

Sodium- (Na + ) and potassium- (K + ) ion batteries are cost-effective alternatives to lithium-ion (Li + ) batteries due to the abundant sodium and potassium resources. Solid polymer electrolytes (SPEs) are essential for safer and more efficient Na + and K + batteries because they often exhibit low ionic conductivity at room temperature. While zwitterionic (ZW) materials enhance Li+ battery conductivity, their potential for Na + and K + transport in batteries remains unexplored. In this study, we investigated the effect of three ZW molecules (ChoPO4, i.e., 2-methacryloyloxyethyl phosphorylcholine, ImSO3, i.e., sulfobetaine ethylimidazole, and ImCO2, i.e., carboxybetaine ethylimidazole) on the dissociation of Na + and K + coordination with ethylene oxide (EO) chains in EO-based electrolytes through molecular dynamics simulations. Our results showed that ChoPO4 possessed the highest cation–EO10 dissociation ability, while ImSO3 exhibited the lowest. Such dissociation ability correlated with the cation–ZW molecule coordination strength: ChoPO4 and ImSO3 showed the strongest and the weakest coordination with cations. However, the cation–ZW molecule coordination could slow the cationic diffusion. The competition of these effects resulted in accelerating or decelerating cationic diffusion. Our simulated results showed that ImCO2 enhanced Na + diffusion by 20%, while ChoPO4 and ImSO3 led to a 10% reduction. For K + , ChoPO4 reduced its diffusion by 40%, while ImCO2 and ImSO3 caused a similar decrease of 15%. These findings suggest that the ZW structure and the cationic size play an important role in the ionic dissociation effect of ZW materials.

25 ENERGY STORAGE↗