CHARACTERIZATION OF POLYETHYLENE PROPERTIES USING MOLECULAR DYNAMICS (MD) METHOD

• Main Author: NOVIANA TRISTANTI ( NIM : 10512088 ), EKA
• Format: Final Project
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/21895
• Institution: Institut Teknologi Bandung

Polyethylene (PE) is a polymer commonly used in daily life. Types of PE depend on length of chain and density of the polymer. Physical properties of polymers are dependent on structures and molecule interactions. Herein, Molecular Dynamics (MD) method was used to predict physical properties of low molecular weight of PE. PE with 10,20, and 30 carbons were used as modelsto test the validity of MD method in predicting physical properties of the polymer. Each of the models was duplicated up to 100 molecules. These models were simulated with MD methods using CHARMM27 as a force field. A single calculation consists of 200,000 stepswith a time interval for each stepof0,5fs. The temperature range set in the calculation was 113-423 K, with a temperature interval of 10 K. Density and Self Diffusion Coefficient (SDC) data resulted from calculations were analysed to generate melting point temperature(Tm) and glass transition temperature (Tg). Here, we obtainedTmof 383 K and Tg of 193 K for all PE models (C10, C20, C30). These temperatures are relatively the same as the temperature for PE having molecular weight of 2000-3000 gr/mol (225 K for Tg and 367 K for Tm). <br />