Engulfing Behavior of Nanoparticles into Thermoresponsive Microgels: A Mesoscopic Simulation Study.

The engulfing of nanoparticles into microgels provides a versatile platform to design nano- and microstructured materials with various shape anisotropies and multifunctional properties. Manipulating the spontaneous engulfment process remains elusive. Herein, we report a mesoscopic simulation study on the engulfing behavior of nanoparticles into thermoresponsive microgels.

Enhancing Gas Solubility in Nanopores: A Combined Study Using Classical Density Functional Theory and Machine Learning.

Geometrical confinement has a large impact on gas solubilities in nanoscale pores. This phenomenon is closely associated with heterogeneous catalysis, shale gas extraction, phase separation, etc. Whereas several experimental and theoretical studies have been conducted that provide meaningful insights into the over-solubility and under-solubility of different gases in confined solvents, the microscopic mechanism for regulating the gas solubility remains unclear.

A reaction density functional theory study of the solvent effect in prototype S2 reactions in aqueous solution.

The bimolecular nucleophilic substitution (S2) reaction is a fundamental and representative reaction in organic chemistry, and the reaction rate is sensitive to the choice of underlying solvents. Herein, we investigate the solvent effect on the free energy profiles of two paradigm reactions in aqueous solution, i.e.

Membrane Wrapping Pathway of Injectable Hydrogels: From Vertical Capillary Adhesion to Lateral Compressed Wrapping.

Membrane wrapping pathway of injectable hydrogels (IHs) plays a vital role in the nanocarrier effectiveness and biomedical safety. Although considerable progress in understanding this complicated process has been made, the mechanism behind this process has remained elusive. Herein, with the help of large-scale dissipative particle dynamics simulations, we explore the molecular mechanism of membrane wrapping by systematically examining the IH architectures and hydrogel-lipid binding strengths.