Hydrophobic solvation and liquid water: A theoretical investigation using thermodynamic perturbation and integral equations theory

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-03-21 DOI:10.1016/j.molliq.2025.127408

Umesh C. Roy , Pradipta Bandyopadhyay , Tomaz Urbic

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引用次数: 0

Abstract

In this paper we have investigated the thermodynamic and structural properties of liquid water and hydrophobic solvation using thermodynamic perturbation theory (TPT) and integral equation theory (IET). In the study a three-dimensional Mercedes-Benz (3D MB) water model was used. 3D MB model is a coarse-grained representation of water, designed to capture essential properties of hydrogen bonding and the tetrahedral structure of liquid water. This model provides a simplified yet effective approach to studying water's unique thermodynamic and structural properties. Our study explores both pure water and the solvation of nonpolar solutes and we have found that the 3D MB model effectively captures key aspects of hydrophobic solvation, including the temperature dependence of solvation thermodynamics for noble gases. These results show qualitative agreement with experimental data, validating the model's ability to combine computational efficiency with physical accuracy. Using Kirkwood-Buff theory, we provide deeper insights into solvation dynamics and local structural changes in water induced by nonpolar solutes. This work shows that the 3D MB model is a great option for studying molecular-scale phenomena in water and hydrophobic solvation. It also establishes a foundation for extending the model to more complex systems, such as polar solutes, confined environments, and dynamic properties like diffusion and transport. The approach presented here offers broad applications across biophysics, materials science, and the chemical sciences.

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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.