Prediction of physical properties for the design of processes in the oil & gas industry using molecular simulation

Accurate knowledge of the physical properties of complex chemical systems is of extreme importance for the design and optimization of industrial processes. The unprecedented increase of computing power in the last couple of decades, the development of efficient algorithms and methods, and advances in molecular force fields have made molecular simulation a powerful tool in predicting such properties very accurately, and often with very limited experimental information involved. Related to this, molecular simulation can be used for the design of new materials with improved, often tailor-made, properties compared to existing materials. In this lecture, a few representative examples from recent work related to the oil & gas industry will be discussed