Interactions of NLO-Containing Dendrons on the Surface of Montmorillonite and Their Effects on the Exfoliation Behavior of Montmorillonite Planes：A Study of Molecular Dynamics Simulations
Date Issued
2014
Date
2014
Author(s)
Lin, Yi-Wei
Abstract
This thesis employs the all-atom molecular dynamics simulation to explore the conformation of different dendrons and the effects of the behavior on montmorillonite planes in different heat treatments. The results provide assist in understanding the key factors of exfoliation behavior, which is very important in the nonlinear optical properties.
We construct the two-plane MMT systems with two kind of dendrons, G1 and G2. Through geometric optimization and annealing, then observe the interactions of the molecules and their effects on the planes in the dynamic simulation. Meanwhile, in order to discuss the influences of the cooling rate, we access the high-temperature system state in the annealing process and execute the dynamic simulation directly, to represent the instantaneous cooling process. We also run dynamic simulation in two different temperatures without the annealing process, to discuss the importance of annealing and the effects of temperature. At last, we summarize the results and cross compare the effects of molecular size, heating process and temperature to the exfoliation behavior, which summed up the potential cause of exfoliation.
By observing the system patterns, π-π distance and the dihedral angle of planes, we find that as the molecular size increase, the exfoliation behavior of montmorillonite plane is more likely to happen. Also, the effect of the annealing process depends on the molecular size. When the dendrons are small, annealing will make the system have less tendency to exfoliate, on the contrary, same process can cause total exfoliation behavior when the dendrons are big enough.
We provide a series of discussions of the exfoliation behavior of montmorillonite composite materials, helping experimenters to understand the causes of exfoliation and offering more imaginary spaces of material designing and experiment planning.
Subjects
蒙脫土
脫層
Type
thesis
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