Naseri Boroujeni S, Maribo-Mogensen B, Liang X, Kontogeorgis G M
Center for Energy Resources Engineering, Department of Chemical and Biochemical Engineering, Technical University of Denmark (DTU), Søltofts Plads, Building 229, 2800 Kgs. Lyngby, Denmark.
Hafnium Labs ApS., Vestergade 16, 3rd Floor, 1456 Copenhagen, Denmark.
J Chem Phys. 2024 Aug 7;161(5). doi: 10.1063/5.0219433.
This Response addresses critiques raised about the Binding Debye-Hückel (BiDH) theory [Naseri Boroujeni et al., J. Chem. Phys. 159, 154503 (2023)] by Simonin and Bernard [J.-P. Simonin and O. Bernard, J. Chem. Phys. (2024)]. The critiques questioned the foundational framework of the Debye-Hückel (DH) theory, the relevance of ion pairing in primitive model fluids, and the accuracy of the BiDH model compared to mean spherical approximation model. Through a systematic rebuttal, supported by extensive literature review and comparison with Monte Carlo simulation data, this Response addresses these concerns. It demonstrates the efficacy of DH theory in describing real electrolyte solutions, validates the relevance of ion pairing in primitive model fluids, and establishes the BiDH model's accuracy in describing electrolyte properties.
本回应针对西蒙宁和伯纳德[J.-P. 西蒙宁和O. 伯纳德，《化学物理杂志》(2024年)]对束缚德拜-休克尔（BiDH）理论[纳塞里·博罗伊杰尼等人，《化学物理杂志》159, 154503 (2023年)]提出的批评。这些批评对德拜-休克尔（DH）理论的基础框架、原始模型流体中离子配对的相关性以及BiDH模型与平均球近似模型相比的准确性提出了质疑。通过系统的反驳，辅以广泛的文献综述以及与蒙特卡罗模拟数据的比较，本回应解决了这些问题。它证明了DH理论在描述真实电解质溶液方面的有效性，验证了原始模型流体中离子配对的相关性，并确立了BiDH模型在描述电解质性质方面的准确性。
