On-Demand Webinar

How PETRONAS develops novel computational chemistry methods for chemical enhanced oil recovery (cEOR)

Novel computational chemistry methods enhance oil recovery

Estimated Watching Time: 35 minutes


Chemical enhanced oil recovery (cEOR) is a method for recovering remaining oil from fields by injecting a mixture of chemicals into the well to create type III microemulsion. Formulating each mixture design to a specific crude is challenging and time-consuming. Recent developments in computational chemistry methods in the oil and gas industry shows great potential in helping develop these mixtures. A simulation-based protocol reduces the time needed to design and test novel chemicals by 90%. Join our webinar to learn how simulation enables faster chemical development in the oil and gas industry for applications ranging from oil production to transport and demulsification.

Developing a novel simulation-based methodology

Work from the 1990s and recent advancements in coarse-grained computational chemistry has shown that a stable type III microemulsion presents three main properties: an ultra-low interfacial tension (~10-3 mN/m), a torque value close to 0 and a high bending rigidity (~ kBT).

PETRONAS has developed a simulation-based methodology that combines the automatic generation of molecules from patent literature, computational model development and the simulation of a synthetic crude/surfactant/brine system where the interfacial properties are measured. PETRONAS scientists are investigating using simulation to understand the influence of molecule composition and how modifying their structure can lead to a potential candidate for synthesis.

Removing the need for extensive experimental testing

Testing three different surfactant families, scientists have learned what properties improve or worsen their performances and modified them on the fly to enhance their efficiency and create type III microemulsions. They also demonstrate the difficulty of designing a good surfactant for such application as slight changes can drastically worsen their performances. The investigation shows that it’s now possible to exclusively use computational chemistry simulation to create and screen for surfactant structures that shows optimum properties for cEOR without the need for extensive experimental testing.

Meet the speaker


Hon Vai Yee

Principal Scientist (Production Technology)