Elucidation on the Effect of Operating Temperature to the Transport Properties of Polymeric Membrane Using Molecular Simulation Tool Serene Sow Mun Lock 1 , Kok Keong Lau 1(&) , Al-Ameerah Binti Mash’al 1 , Azmi Muhammad Shariff 1 , Yin Fong Yeong 1 , Irene Lock Sow Mei 2 , and Faizan Ahmad 3 1 Department of Chemical Engineering, Research Center for CO2 Capture, Universiti Teknologi PETRONAS, 32610 Seri Iskandar, Perak, Malaysia serenelock168@gmail.com, alameerah.mashal@gmail.com, {laukokkeong,azmish,yinfong.yeong}@utp.edu.my 2 Process Department, Group Technical Solutions, Project Delivery and Technology Division, PETRONAS, Kuala Lumpur, Malaysia irene.lock@petronas.com.my 3 School of Science and Engineering, Teesside University, Middlesbrough, UK f.ahmad@tees.ac.uk Abstract. Existing reports of gas transport properties within polymeric mem- brane as a direct consequence of operating temperature are in a small number and have arrived in diverging conclusion. The scarcity has been associated to challenges in fabricating defect free membranes and empirical investigations of gas permeation performance at the laboratory scale that are often time con- suming and costly. Molecular simulation has been proposed as a feasible alternative of experimentally studied materials to provide insights into gas transport characteristic. Hence, a sequence of molecular modelling procedures has been proposed to simulate polymeric membranes at varying operating temperatures in order to elucidate its effect to gas transport behaviour. The simulation model has been validated with experimental data through satisfactory agreement. Solubility has shown a decrement in value when increased in tem- perature (an average factor of 1.78), while the opposite has been observed for gas diffusivity (an average factor of 1.32) when the temperature is increased from 298.15 K to 323.15 K. In addition, it is found that permeability decreases by 1.36 times as the temperature is increased. Keywords: Molecular simulation  Polymeric membranes  Transport properties  Operating temperatures 1 Introduction Natural gas is defined as the gaseous fossil fuel that is rich with hydrocarbon occurring naturally underground as is utilized as fuels for petrochemical plants [1]. It is a source of energy for heating, cooking in homes, generating electricity and also vehicles’ fuels © Springer Nature Singapore Pte Ltd. 2017 M.S. Mohamed Ali et al. (Eds.): AsiaSim 2017, Part II, CCIS 752, pp. 456–471, 2017. DOI: 10.1007/978-981-10-6502-6_40