Theme overview

Thermodynamics in chemical engineering is the study of the interrelation of heat and work with chemical reactions or with physical changes of state.

The Thermodynamics and Molecular Systems theme looks at the properties of atoms and molecules in order to better understand their structures and the microscopic interactions between them.

Their work combines knowledge and expertise from thermodynamics, statistical mechanics, molecular modelling, chemical physics and applied mathematics using sophisticated theoretical, computational and experimental techniques.

The research in this theme allows us to tackle multi-scale processes that are of central importance in many chemical engineering applications and to move continually over the various length and time scales. From the atom to the manufacturing level, the work ultimately provides solutions for industrially-relevant problems including optimal end-use product properties and optimal performance of manufacturing processes.

Example outcomes include the design of next generation of advanced functional materials, chemical and energy utilisation-conversion processes and lab-on-chip devices.

Scientific scope

The research undertaken in the theme aims to reduce the complexity of the corresponding chemical engineering processes and physicochemical phenomena rigorously and systematically, often by developing the required methodologies.

The research is conducted through a wide range of techniques: from state-of-the-art numerical simulation algorithms coupled with parallelisation and high-performance computing for the interpretation, correlation and prediction of the thermodynamic properties and transport coefficients of pure components and complex mixtures, to elegant theoretical approaches using elements from the statistical mechanics of classical fluids, such as density-functional theory (DFT), with the view to unravelling the complexity of fluid phase transitions in nanoconfinement.

We have pioneered theoretic simulation techniques and have developed hybrid molecular-continuum models but also rigorous coarse-graining multiscale methodologies using elements from non-equilibrium statistical mechanics, thus taking into consideration microscopic factors that influence dynamics (and transport) on incommensurately large scales.

Current activities include the design of advanced functional materials (block copolymers, pharmaceuticals, membranes, liquid crystals), directed self-assembly processes (device patterning, surfaces with tunable wetting properties), micro-/nanofluidic devices, complex mixtures (consumer products, petrochemicals, mixtures with amphiphilic molecules-surfactants) and the development of advanced high-efficiency components devices and processes for energy recovery, utilisation, conversion and storage.

A large proportion of this research takes place in the Institute for Molecular Science and Engineering and the Sargent Centre for Process Systems Engineering.