Thermodynamics of aromatic amino acid solvation and the solute– Alcohol interactions in the highly aqueous water-tert-butanol binary mixtures

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-04-12 DOI:10.1016/j.molliq.2025.127581

Andrey V. Kustov, Nataliya L. Smirnova

引用次数: 0

Abstract

This paper focuses on thermodynamics of solvation of two essential aromatic amino acids, viz. L-phenylalanine and L-tryptophan, in highly aqueous water- tertiary butanol (t-BuOH) mixtures at 298.15 K. The experimental results are used to compute pair and triplet interaction parameters between the amino acid and alcohol molecules in water. The pair interaction is found to be repulsive due to the unfavorable enthalpic term, while the favorable entropy change leads to the attractive amino acid interaction with two alcohol molecules. The most important finding from the information obtained is that many-body correlations between t-BuOH molecules are responsible for alcohol clustering in water and pronounced extrema on the curves of Δ_tY⁰ –vs X_t_-BuOH for both aromatic amino acids.

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芳香氨基酸在高水-叔丁醇二元混合物中溶剂化和溶质-醇相互作用的热力学

本文重点研究了两种必需芳香氨基酸，即l -苯丙氨酸和l -色氨酸在298.15 K高水叔丁醇混合物中的溶剂化热力学。实验结果用于计算氨基酸和醇分子在水中的对和三重态相互作用参数。由于焓项不利，对相互作用是排斥性的，而有利的熵变导致氨基酸与两个醇分子的相互作用具有吸引力。从所获得的信息中最重要的发现是，t-BuOH分子之间的多体相关性是导致醇在水中聚集的原因，并且两种芳香氨基酸在ΔtY0 -vs . Xt-BuOH曲线上出现明显的极值。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.