Interaction on Standard and Modified Adhesive (Albipox) with Water Using Molecular Modelling

摘要

Molecular modelling method has been extensively used by process simulators to forecast the expected outcome of certain processes. The objective of this study is to predict the behavior of standard and modified epoxy resins with water using molecular dynamic technique. An arbitrary cell containing adhesive and water molecules was built using the Amorphous Cell Module and dynamic simulation was conducted using Forcite module at two different temperatures; 20 and 50°C for both standard and modified adhesive. From the analysis, the mean square displacement (MSD) for water molecules in a standard adhesive system was higher than Albipox which leads to a higher value of diffusion coefficient. Higher MSD for water in the system with standard adhesive means that it is easier for water molecules to move in the system. It moves to a wider or larger area compared to the water with Albipox in the system. This also shows that the usage of Albipox was successful to control the moisture uptake of water. The predicted diffusion coefficient of water also follows the trend of the experimental data where it increased when the temperature increased for both systems. Based on the result presented in this paper, it has been concluded that molecular modelling was able to predict the interaction of standard and modified adhesive with water.