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<p>In this work, we investigate the structural and dielectric behaviour of water in sodium chloride (NaCl) solutions, ranging from low concentrations to levels approaching the solubility limit. Specifically, we examine concentrations from [NaCl] = 1&#xa0;m to [NaCl] = 6&#xa0;m, where 6.1m represents the solubility threshold of NaCl in H<InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(_2\)</EquationSource> <EquationSource Format="MATHML"><math> <mmultiscripts> <mrow /> <mn>2</mn> <mrow /> </mmultiscripts> </math></EquationSource> </InlineEquation>O. For the aqueous phase, the flexible TIP4P/<InlineEquation ID="IEq4"> <EquationSource Format="TEX">\(\epsilon _{Flex}\)</EquationSource> <EquationSource Format="MATHML"><math> <msub> <mi>ϵ</mi> <mrow> <mi mathvariant="italic">Flex</mi> </mrow> </msub> </math></EquationSource> </InlineEquation> model is employed, as it affords a more accurate reproduction of several thermophysical properties, including the infrared spectrum, owing to its intrinsic flexibility. In the case of the ionic species, two distinct parametrisations are considered, namely NaCl/Madrid and NaCl/<InlineEquation ID="IEq5"> <EquationSource Format="TEX">\(\epsilon\)</EquationSource> <EquationSource Format="MATHML"><math> <mi>ϵ</mi> </math></EquationSource> </InlineEquation>, thereby enabling a rigorous comparative assessment of their respective influences on the system’s behaviour.</p>

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Dielectric and structural properties of aqueous NaCl solutions: a molecular dynamics study using the novel flexible TIP4P/\(\epsilon _{Flex}\) model of water

  • 期刊论文

  • 发表日期：

    2025年12月9日

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  • Raúl Fuentes-Azcatl

摘要

In this work, we investigate the structural and dielectric behaviour of water in sodium chloride (NaCl) solutions, ranging from low concentrations to levels approaching the solubility limit. Specifically, we examine concentrations from [NaCl] = 1 m to [NaCl] = 6 m, where 6.1m represents the solubility threshold of NaCl in H \(_2\) 2 O. For the aqueous phase, the flexible TIP4P/ \(\epsilon _{Flex}\) ϵ Flex model is employed, as it affords a more accurate reproduction of several thermophysical properties, including the infrared spectrum, owing to its intrinsic flexibility. In the case of the ionic species, two distinct parametrisations are considered, namely NaCl/Madrid and NaCl/ \(\epsilon\) ϵ , thereby enabling a rigorous comparative assessment of their respective influences on the system’s behaviour.