Subjects: Physics >> Nuclear Physics submitted time 2023-06-18 Cooperative journals: 《Nuclear Science and Techniques》
Abstract： The theoretical model and the numerical analyses on the Gibbs-free-energy of the association states of amphiphilic molecules in nanoconfined aqueous solutions are presented in detail. We exhibit the continuous change of the Gibbs-free-energy trend, which plays a critical role in the association states of the system transforming from the dispersion state, through the "reversible state", and finally to the aggregation state in amphiphilic molecule solutions. Furthermore, for the "reversible state", we present the difference in the free-energy barrier heights of the dispersion state and aggregation state, resulting from the competition between the entropy, which makes the solute molecules evenly disperse in the solution and the energy contribution driving the amphiphilic molecules to aggregate into a larger cluster. These findings provide a comprehensive understanding of confinement effects on the solute association processes in aqueous solutions and may further improve the techniques of material fabrication.
Subjects: Physics >> Nuclear Physics submitted time 2023-06-18 Cooperative journals: 《Nuclear Science and Techniques》
Abstract： The molecular behaviors of interfacial water molecules at the solid/liquid interface are of a fundamental significance in a diverse set of technical and scientific contexts, thus have drawn extensive attentions. On certain surfaces, the water monolayer may exhibit an ordered feature, which may result in the novel wetting phenomenon. In this article, based on the molecular dynamics simulations, we make a detailed structure analysis of the ordered water monolayer on ionic model surface with graphene-like hexagonal lattices under various charges and unit cell sizes. We carefully analyze the water density profiles and potential of mean force, which are the origin of the special hexagonal ordered water structures near the solid surface. The number of hydrogen bonds of the ordered water monolayer near the solid surface is carefully investigated.
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