An Implicit-Solvent Model for the Interfacial Configuration of Colloidal Nanoparticles and Application to the Self-Assembly of Truncated Cubes

• Published in: Journal of chemical theory and computation Vol. 16; no. 9; pp. 5866 - 5875
• Main Authors: Gupta, U, Escobedo, F. A
• Format: Journal Article
• Language: English
• Published: Washington American Chemical Society 08.09.2020
• Subjects: Computer simulation; Condensed Matter, Interfaces, and Materials; Configurations; Constraint modelling; Cubes; Lattices; Nanoparticles; Quaternions; Self-assembly; Solvents

This study outlines the development of an implicit-solvent model that reproduces the behavior of colloidal nanoparticles at a fluid–fluid interface. The center point of this formulation is the generalized quaternion-based orientational constraint (QOCO) method. The model captures three major energet...