Work

Exploring the interactional behavior of N-acetylcysteine in aqueous-dimethylsulfoxide solutions: A physicochemical and computational study

Year: 2026

Type: article

Abstract: In order to determine the molecular interactions, the volumetric and viscometric characteristics of N-Acetyl-L-Cysteine (NAC) (∼0.10 to ∼1.00) mol.kg −1 solutions in water, dimethylsulfoxide (DMSO), and aqueous solution of DMSO (DMSO-H 2 O) have been investigated at temperatures between 298.15 and 318.15 K at 5 K interval. From the density data Apparent molar volume ( φ v ), apparent molar expansivity ( φ E 0 ), apparent molar volume at infinite dilution ( φ v 0 ), and transfer apparent molar volume ( φ v , t r 0 ) have been evaluated. Apparent molar volume ( φ v ) of NAC decreased for all the investigated systems with concentration but increased with temperatures. Negative S v values for all the systems indicate the weak solute-solute interactions. Positive and small negative values of Hepler constant, (∂ 2 φ v 0 / ∂ T 2 ) showed that NAC possess structure-making capabilities in ternary solutions. With increasing the concentration of NAC viscosities of all the solutions increased but decreased as the temperature rises. Viscosity coefficient (B, D), as well as the derivative of the B coefficient, ( ∂ B / ∂ T ) , values have been calculated using the viscosity data and demonstrated the structure making properties of the investigated systems. Thermodynamic characteristics such as change in free energy (ΔG∗), change in enthalpy (ΔH∗), and change in entropy (ΔS∗) for viscous flow have established that all the processes are nonspontaneous at low temperatures and spontaneous at high temperatures. Computational analysis also confirmed that the solution is being formed by a hydrophilic bond through solute-solvent interaction.

Source: Heliyon

DOI: 10.1016/j.heliyon.2026.e44617

Authors: Mohammad A. Yousuf, Mehidi H. Khan, Md Mizanur Rahman Badal, Md Maniruzzman, Parbhej Ahamed, Md Alauddin

Institutions: Khulna University of Engineering and Technology, University of Dhaka

Language: English

Topic: Thermodynamic properties of mixtures

Subfield: Fluid Flow and Transfer Processes

Field: Chemical Engineering

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,270

Funder: Khulna University