The molecular picture of the local environment in a stable model coacervate.

Complex coacervates play essential roles in various biological processes and applications. Although substantial progress has been made in understanding the molecular interactions driving complex coacervation, the mechanisms stabilizing coacervates against coalescence remain experimentally challenging and not fully elucidated. We recently showed that polydiallyldimethylammonium chloride (PDDA) and adenosine triphosphate (ATP) coacervates stabilize upon their transfer to deionized (DI) water.

Dynamical Anomaly of Aqueous Amphiphilic Solutions: Connection to Solution H-Bond Fluctuation Dynamics?

We have investigated the possible connection between "dynamical anomaly" observed in time-resolved fluorescence measurements of reactive and nonreactive solute-centered relaxation dynamics in aqueous binary mixtures of different amphiphiles and the solution intra- and interspecies H-bond fluctuation dynamics. Earlier studies have connected the anomalous thermodynamic properties of binary mixtures at very low amphiphile concentrations to the structural distortion of water. This is termed as "structural anomaly.

Water in biodegradable glucose-water-urea deep eutectic solvent: modifications of structure and dynamics in a crowded environment.

Molecular dynamics simulations have been performed on a highly viscous (η ∼ 255 cP) naturally abundant deep eutectic solvent (NADES) composed of glucose, urea and water in a weight ratio of 6 : 4 : 1 at 328 K. The simulated system contains 66 glucose, 111 water and 133 urea molecules. A neat system with 256 water molecules has also been simulated.

Does Confinement Modify Preferential Solvation and H-Bond Fluctuation Dynamics? A Molecular Level Investigation through Simulations of a Bulk and Confined Three-Component Mixture.

Exploring the local environment around a dissolved solute in a bulk aqueous solution of alcohol and assessing the impact of confinement on the solvation structure is an important topic yet is much less studied. Such a study is important because it can provide critical information regarding the miscibility of an amphiphilic drug after delivery at a designated nanoscopic site and the subsequent release. The present molecular dynamics simulation study reports an in-depth investigation of the composition-dependent solvation structure around a dissolved hydrophobic solute, coumarin 153 (C153), in ambient binary mixtures of methanol and water in both bulk and under confinement.

Dynamic Susceptibility and Structural Heterogeneity of Large Reverse Micellar Water: An Examination of the Core-Shell Model via Probing the Layer-wise Features.

In this work, we explored, via molecular dynamics simulations, layer-wise structural and spatio-temporal heterogeneity features of confined water inside rigid spherical reverse micelles of 55 Å inner diameter. These confined aqueous pools were divided into four fictitious concentric layers of 5 Å thickness and a central core layer. Reverse micellar confinements were constructed using model potentials mimicking AOT (charged) and IGEPAL (neutral) surfactant molecules for encapsulating SPC/E water.