Molecular dynamics simulation of nanoparticles at fluid-fluid interfaces

• Main Author: Zhu, Shao Yuan
• Other Authors: Li Shu Zhou
• Format: Final Year Project
• Language: English
• Published: 2016
• Subjects: DRNTU::Engineering::Materials::Nanostructured materials
• Online Access: http://hdl.handle.net/10356/66947
• Institution: Nanyang Technological University

Nanoparticles at the fluid interface have become an important topic in the colloid science, and its importance is still increasing rapidly due to its applications both in theoretical science researching and practical industrial usages. In this Final Year Project report, the author will explain the finished project: Molecular Dynamics Simulation of nanoparticles at fluid interfaces with the aid of Molecular Dynamic simulation software GROMACS. The Molecular Dynamics simulation is a computer-based simulation method which used to study the physical movements of atoms and molecules. The nanoparticles and the solvents are allowed to interact for a fixed period of time, and then the movements of atoms and molecules can be determined by mathematic methods like solving the Newton’s equations. In the simulation study, the author will use the complex shaped nanoparticles covered by different types of thiols surface coatings and immerse them into the water-oil mixture solvent, the results will be analyzed to study how the thiol coatings will affect the interaction between the nanoparticles and fluid interfaces.