Read our articles about computational chemistry


Molecular modeling of anti-agglomerants for Oil & Gas applications

Surfactants (short for surface active agent) are molecules used to alter interfacial properties by adsorbing at the boundary between two immiscible phases, and play an important role in many industrial applications. A particular situation where surfactants are vital to effective operation is flow assurance in oil and gas extraction, where gas hydrates (inclusion compounds that consist of water and small hydrocarbon molecules) can form spontaneously under common operation conditions, causing pipeline and equipment blockages [...]

Lubricant additives: Adsorption

Modern engine lubricants are a complex blend of a base oil and a package of dissolved additive molecules (5-20%) that impart new properties or improve existing ones. This additive technology has been indispensable for lubrication since it was born in the early petroleum age. Considering their function, lubricant additives can be classified into detergents, dispersants, viscosity-modifiers, anti-wears, corrosion inhibitors or friction modifiers. The performance of friction modifiers and anti-wears depends on their ability to [...]

Lubricant additives: Friction modifiers

Tribology is the science that studies friction, wear and lubrication of surfaces in relative motion, such as any kind of engines. With the transport and industry sectors accounting for more than 60% of the global energy consumption, tribology is key to achieve energy efficiency and has a huge economic impact. Different machine elements operate under different conditions and thus experience different levels of friction and lubrication. A well-established model that describes the different lubrication [...]

Data-driven discovery of new chemicals

Data-driven approaches have experienced an impressive growth over the last few years, thanks to the availability of large resources (i.e., databases) and the development of off-the-shelf machine learning (ML) methods. The combination of big data and ML is sparking the “fourth industrial revolution” and a new paradigm of science. In this context, it can add a new dimension to chemical discovery and allow to accelerate the chemicals value chain from discovery to deployment. Many flavours [...]

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