Molecular simulations in upstream applications

The development of powerful computers and molecular simulation has allowed researchers to use them to get useful information about electronic properties related to chemical and physical interactions at the molecular level. In addition, statistical analysis done by molecular simulation could be used to provide fluid properties for large-scale systems comparable to the experimental results. Hence, molecular simulation has been used recently in different fields, including oil and gas applications, as it can investigate the pore-scale properties considering nano-, micro-, and macro-scale parameters such as adsorption, transport, and phase behaviors. This chapter contains an introduction and background information for readers who are not familiar with molecular simulation methods. Furthermore, the chapter sheds light on the application of molecular simulation in oil and gas studies specifically (enhanced oil/gas recovery, estimation of ultimate recovery, scale inhibition/removal), giving the details on how the fluid–solid interactions are addressed with a few examples from literature.