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Updated: May 12, 2025

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Preparation of Binary and Ternary Deep Eutectic Systems
Published on: October 31, 2019
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混合的:来自粒子间相互作用的贡献及其与深层欧特基溶剂的相关性
Rik N Mukherjee1,2, Pradip K Ghorai2, Ranjit Biswas1
1Chemical and Biological Sciences, Satyendra Nath Bose National Centre for Basic Sciences, Block-JD, Sector-III, Salt Lake, Kolkata, West Bengal 700106, India.
The journal of physical chemistry. B
|April 29, 2025
概括
对于深度性溶剂 (DESs) 的新理论模型包含了吸引力和排斥力,改善了混合热力学预测. 这种先进的模型准确地捕捉了DES混合物的行为,与较旧的理论不同.
科学领域:
- 物理化学 物理化学
- 热力学是一种热力学.
- 材料科学 材料科学 材料科学
背景情况:
- 准确的固体-液体平衡的理论建模对于设计深度性溶剂 (DESs) 至关重要.
- 以往基于正则解理论的模型在计算中经常忽略了有吸引力的粒子间相互作用.
- 后来引入了对体积效应的排除,但对吸引力和排斥力的全面纳入仍然是一个挑战.
研究的目的:
- 开发一种新的理论形式主义,用于在DESs.中建模固体-液体平衡.
- 系统地将排斥性 (不包括体积) 和吸引性粒子间相互作用纳入和贡献中.
- 为预测DES混合物的热力学特性提供更准确的理论框架.
主要方法:
- 开发一个包含过度的新理论模型 (S̅mixe).
- 系统地将吸引和排斥的粒子间相互作用纳入 (ΔH̅mix) 和 (ΔS̅mix) 术语中.
- 利用分子动力学模拟,以获得乙胺+尿素混合物的ΔH̅mix和ΔS̅mix作为输入参数.
主要成果:
- 新理论预测乙胺 + 尿素系统的内热混合 (正 ΔH̅mix),由有利的变化 (ΔS̅mix) 驱动和过度补偿.
- 这与早期的模型形成鲜明对比,其中外热混合 (负 ΔH̅mix) 是主要的驱动力.
- 修改后的适应参数 (χnew) 反映了物种间相互作用对和的影响,与较旧的参数 (χold) 不同.
结论:
- 开发的理论形式主义提供了一个更准确的描述,描述了DES混合热力学,通过考虑吸引力和排斥力.
- 该模型成功地预测了乙胺+尿素混合物的行为,突出了一些DES中驱动过程的重要性.
- 该理论框架可扩展到多组分混合物,在DES研究和开发中提供更广泛的应用.
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