Forcefields based molecular modeling on the mechanical and physical properties of emeraldine base polyaniline

Molecular dynamics (MD) and molecular mechanical (MM) analysis are carried out to provide reliable and accurate model for emeraldine base polyaniline. This study validate the forcefields and model with the physical and mechanical properties of the polyaniline. The temperature effects on non-bond energy, potential energy and solubility parameter...

A molecular dynamics study of N-A-S-H gel with various Si/Al ratios

The understanding of sodium aluminosilicate hydrate (N-A-S-H) gel is still limited due to its complex and amorphous structure. Recently, molecular dynamics simulation has provided a unique opportunity to better understand the structure of N-A-S-H gel from nanoscale. In this work, the N-A-S-H gel structure was obtained by simulating the...

Sulfur-Rich Ageing Mechanism of Silicone Encapsulant Used in LED Packaging: An Experimental and Molecular Dynamic Simulation Study

In a light-emitting diode (LED) package, silicone encapsulant serves as a chip protector and enables the light to transmit, since it exhibits the advantages of high light transmittance, high refractive index, and high thermal stability. However, its reliability is still challenged under harsh operation conditions. In this study, the optical...

A molecular dynamics study of N–A–S–H gel with various Si/Al ratios

In this paper, the atomic structures of sodium aluminosilicate hydrate (N–A–S–H) gels with different Si/Al ratios are studied by molecular dynamics simulation. An N–A–S–H gel model was obtained from the polymerization of Si(OH)₄ and Al(OH)₃ monomers with the use of a reactive force field (ReaxFF). The simulated atomic...