Water drop

Quantitative prediction of the thermophysical properties and phase behaviour of matter to supply insight into its behaviour

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Theme overview and objectives

Thermodynamics, statistical mechanics and molecular systems engineering have been historically a strong research theme in the Department. The primary objective is the development of rational and systematic frameworks for the fundamental understanding and quantitative estimate of the properties of assemblies of atoms and molecules in terms of their structures and the microscopic interactions between them. For this purpose we adopt a synergistic approach at the crossroad between classical thermodynamics, statistical mechanics, molecular modelling, chemical physics and applied mathematics using a balanced combination of sophisticated theoretical, computational and experimental techniques. The ultimate aim is the efficient and systematic design of the next generation of advanced functional materials, chemical and energy utilisation-conversion processes and lab-on-chip devices.

Methods and capabilities

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 emphasis is on fundamental problems and a wide range of techniques are employed: 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. These developments allow us to tackle multi-scale processes that are of central importance in many chemical engineering applications and to move continually over the span of length- and timescales. from the atomistic to the manufacturing level, ultimately providing solutions for industrially-relevant problems including optimal end-use product properties and optimal performance of manufacturing processes.

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.

Highlights

IMSE
The Institute for Molecular Science and Engineering (IMSE). IMSE fosters a new approach to molecular research that brings holistic solutions to emerging grand challenges.

PSE
Process Systems Enterpise, a spin-off company founded in 1997, is the leading supplier of Advanced Process Modelling software and model-based engineering and innovation services to the process industries.

1. UNIHEAT, a unique collaborative research centre integrating research, knowledge transfer and technology transfer inorder to improve energy efficiency in oil refining.
UNIHEAT, a unique collaborative research centre integrating research, knowledge transfer and technology transfer in order to improve energy efficiency in oil refining.

Highlight videos

Force Field Parameters from the SAFT-γ Equation of State

A supplemental video from the 2014 review by Erich A. Müller and George Jackson, "Force Field Parameters from the SAFT-γ Equation of State for use in Coarse-Grained Molecular Simulations" from the Annual Review of Chemical and Biomolecular Engineering.

A movie of the micellar system, where the formation and breakup of micelles can be observed within the timescale of the simulation.

Force Field Parameters from the SAFT-γ Equation of State

Force Field Parameters from the SAFT-γ Equation of State

Force Field Parameters from the SAFT-γ Equation of State

A supplemental video from the 2014 review by Erich A. Müller and George Jackson, "Force Field Parameters from the SAFT-γ Equation of State for use in Coarse-Grained Molecular Simulations" from the Annual Review of Chemical and Biomolecular Engineering.

A movie of the micellar system, where the formation and breakup of micelles can be observed within the timescale of the simulation.

Sequence of fluid density profiles in a nanopore

Sequence of fluid density profiles in a nanopore

A sequence of fluid density profiles inside a square pore

A sequence of fluid density profiles inside a square pore, obtained with classical density functional theory. The walls of the pore given by the planes x=0, y=0, x=50 and y=50 are highly attractive. The unit of length is one molecular diameter (approximately 1 Angstrom). We see that the competition between fluid-fluid and fluid-substrate intermolecular interactions can create a rather rich picture of fluid phases corresponding to various nano-structures. Although, the configurations presented are thermodynamically unstable in simple fluids, their presence may leads to non-classical nucleation paths. Applied ramifications of this work include design of new materials, formation of crystals and colloidal phases.

The work was carried out by the group of Professor Kalliadasis and was highlighted in J. Phys.: Condens. Matter.

Lennard-Jones liquid spreading on a planar substrate

Lennard-Jones liquid spreading on a planar substrate

Lennard-Jones liquid spreading on a planar substrate

Compression and decompression for double fluids with presenc

Compression and decompression for double fluids

Compression and decompression for double fluids with presence of observable nucleation

Double fluid in Couette flow regime

Double fluid in Couette flow regime

Double fluid in Couette flow regime