Dataset Information

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

ABSTRACT: 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.

SUBMITTER: Nguyen MT

PROVIDER: S-EPMC10818316 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature

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

Nguyen Manh Tien MT Duan Yuhua Y Shao Qing Q

Nanomaterials (Basel, Switzerland) 20240119 2

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+ ...[more]

PMID: 38276737

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Project description:The EFSA Panel on Food Additives and Flavourings (FAF) provides a scientific opinion on tartaric acid-tartrates (E 334-337, 354) when used as food additives. The Scientific Committee for Food (SCF) in 1990 established an acceptable daily intake (ADI) of 30 mg/kg body weight (bw) per day, for l(+)-tartaric acid and its potassium and sodium salts. The metabolism of l(+)-tartaric acid and its potassium sodium salt was shown to be species dependent, with a greater absorption in rats than in humans. No toxic effects, including nephrotoxicity, were observed in toxicological studies in which the l(+)-form was tested. There was no indication for a genotoxic potential of tartaric acid and its sodium and potassium salts. In a chronic study in rats, no indication for carcinogenicity of monosodium l(+)-tartrate was reported at the highest dose tested (3,100 mg/kg bw per day). The available studies for maternal or developmental toxicity did not report any relevant effects; no studies for reproductive toxicity were available; however, no effects on reproductive organs were observed in the chronic toxicity study. The Panel concluded that the data on systemic availability were robust enough to derive a chemical-specific uncertainty factor instead of the usual default uncertainty factor of 100. A total uncertainty factor of 10 was derived by applying a total interspecies uncertainty factor of 1 instead of 10, based on data showing lower internal exposure in humans compared to rats. The Panel established a group ADI for l(+)-tartaric acid-tartrates (E 334-337 and E 354) of 240 mg/kg bw per day, expressed as tartaric acid, by applying the total uncertainty factor of 10 to the reference point of 3,100 mg sodium tartrate/kg bw per day, approximately to 2,440 mg tartaric acid/kg bw per day. The exposure estimates for the different population groups for the refined non-brand-loyal exposure scenario did not exceed the group ADI of 240 mg/kg bw per day, expressed as tartaric acid. Some recommendations were made by the Panel.

Project description:The Panel on Food Additives and Nutrient Sources added to Food (ANS) provided a scientific opinion re-evaluating the safety of sodium ferrocyanide (E 535), potassium ferrocyanide (E 536), and evaluating the safety of calcium ferrocyanide (E 538) as food additives. The Panel considered that adequate exposure and toxicity data were available. Ferrocyanides (E 535-538) are solely authorised in two food categories as salt substitutes. To assess the dietary exposure to ferrocyanides (E 535-538) from their use as food additives, the exposure was calculated based on regulatory maximum level exposure assessment scenario (maximum permitted level (MPL)) and the refined exposure assessment scenario. Dietary exposure to ferrocyanides was calculated based on mean and high levels consumption of salts in both the regulatory maximum level and the refined scenario. In the MPL scenario, the exposure to ferrocyanides (E 535-538) from their use as a food additive was up to 0.009 mg/kg body weight (bw) per day in children and adolescents. In the refined estimated exposure scenario, the exposure was up to 0.003 mg/kg bw per day in children and adolescents. Absorption of ferrocyanides is low and there is no accumulation in human. There is no concern with respect to genotoxicity and carcinogenicity. Reproductive studies were not available, but a no observed adverse effect level (NOAEL) of 1,000 mg sodium ferrocyanide/kg bw per day (highest dose tested) was identified from a prenatal developmental toxicity study. The kidney appeared to be the target organ for ferrocyanides toxicity and 4.4 mg sodium ferrocyanide/kg bw per day was identified as the NOAEL for the renal effects in a chronic (2-year) study in rats. Assuming that the toxicity of this compound is due to the ferrocyanide ion only, the Panel established a group acceptable daily intake (ADI) for sodium, potassium and calcium ferrocyanide of 0.03 mg/kg bw per day expressed as ferrocyanide ion. The Panel concluded that ferrocyanides (E 535-538) are of no safety concern at the current authorised use and use levels.

Dataset Information

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

Publications

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

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