Multi-scale computational chemical engineering
Computational and systems approaches for the design, analysis and optimisation of chemical, physical and biological processes across time and length scales
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Theme overview and objectives
Our research entails the development and application of numerical simulation and optimization technology for improved design, operation and control of complex systems pertinent to chemical and biological engineering. Our simulation and optimisation tools make it possible to systematically develop and analyse products, processes and devices across a wide range of applications involving chemical, physical and biological changes. They range from biomolecular and genetic phenomena to large-scale manufacturing and related business processes, thereby spanning multiple time and length scales from nanometer to kilometer, and from femotoseconds to years. Our research is relevant to a range of industries including oil and gas, petrochemicals, pharmaceuticals, fine chemicals, polymers, food and beverage, and consumer sectors.
Methods and capabilities
Computational chemical engineering uses domain knowledge alongside advanced multi-scale mathematical and experimental techniques to build computer models of all the relevant processes that make up an existing or projected chemical plant, refinery, supply chain, biological organism, etc. These models range from fundamental physical models such as molecular simulation and computational fluid dynamics, to hybrid models combining partial physical knowledge and data-driven components, and to fully empirical models in the lack of information of the system’s components. They can then be integrated to predict the behaviour of the system as a whole and used to test the outcome of various design options, process changes or failures at the system level, to optimise the system to produce a particular outcome, or to assess performance. Recent work includes the computer-aided molecular design (CAMD) of high-performance reaction solvents; design of membrane cascades for organic separations; design of high-purity protein separation systems; design and control of organic Rankine cycle (ORC) technology; design and control of building energy systems; production management in paper making; enviro-economic optimization of catalytic routes to liquid fuels from CO2; multi-criteria screening methods for sustainable chemicals; and macro-economic minimisation of environmental impacts. Most of this research takes place in the Centre for Process Systems Engineering, a joint centre with UCL involving other departments at Imperial College, the Institute for Molecular Science and Engineering, and the Sustainable Gas Institute. The research themes Multiphase transport processes and Multi-scale thermodynamics and molecular systems also have a strong computational component.
Molecular Fluid Dynamics
We take a look at the molecular origins of many well-known fluid flows.
Everything is made of molecules; and fluids are no exception. The motion of a fluid can be understood in terms of the collective motion of its molecules bouncing, jiggling, and flowing together. In this video, we take a look at the molecular origins of many well-known phenomena, including the flow of a fluid at the nano-scale, the collective motions which lead to turbulent-like structures, the formation of droplets, the impact of introducing chemicals like soap (a surfactant) and the molecular origins of bubbles in boiling phenomena.
BP Urban Energy Systems project
The BP Urban Energy Systems project at Imperial College London, led by Prof. Nilay Shah
The BP Urban Energy Systems project at Imperial College London, led by Prof. Nilay Shah, has developed a systematic, integrated approach to the design and operation of urban energy systems that enables significant improvements in energy efficiency and environmental impact
Density-functional theory (DFT) computation of fluid density
Density-functional theory (DFT) computation of fluid density in square nanopores
Research by the group of Prof. Kalliadasis on density-functional theory (DFT) computation of fluid density in square nanopores highlighted in Journal of Physics: Condensed Matter.
Top: equilibrium states of a fluid filling a nanocapillary using DFT;
Bottom: Bifurcation diagram for the adsorption as a function of the distance of the chemical potential from saturation.
Force Field Parameters from the SAFT
Force Field Parameters from the SAFT Equation of State for use in Coarse-Grained Molecular Simulat
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
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.
A journey across flatland
Insights on how water can permeate a graphene oxide sheet 1/1000th of a hair's width.
Insights on how water can permeate a graphene oxide sheet 1/1000th of a hair's width. More info in ACS Appl. Mater. Interfaces (2016), 8, 12330 http://pubs.acs.org/doi/abs/10.1021/acsami.5b12112
Webinar: Molecular Simulation of Fluids
Webinar by Professor Erich Muller on the topic of the molecular simulation of fluids