Our research
Industrial chemical formulations are often slow and expensive iterative methods, requiring many scientists many hours of work. In silico methods have the opportunity to aid the laboratory decision-making processes, and hence to accelerate the formulation process. We are generating technologies that enable easy access to such in silico methods, the output being automated experiments that provide complementary information to laboratory scientists.
Micelle formation
A micelle is a self-assembled macro-molecular structure
formed from amphipatic single molecules. This means that,
at certain concentrations, molecules formed of a
hydrophobic (water adverse) tail and a hydrophilic (water
auspicious) head groups can form molecular structures
spontaneously when mixed with an appropriate solvent. This
is important in life science and industrial chemistry, as
molecules such as lipids, which form bilayers making up
cell membranes, and surfactants, which are the key
constituents of soap, are two prominent examples of
micelle-forming molecules.
We are currently applying a range of simulation methods to
gain chemical insight, such as formation mechanisms and
structure, of these assemblies. We apply all atom
simulations to elucidate the atomic detail and
coarse-grained methods to study formation mechanisms.
Rheology
Automated virtual experiments are being constructed
in silico to measure the viscosity of
formulations. Such coarse-grained molecular simulations
can quantify the delicate interplay between the
interactions of the ingredients, formulation structures
and rheological properties under arbitrary mechanical
stressing conditions and mixture concentrations.
These computational models serve to instruct
the industrial chemist which formulation combinations can
be applied to produce products with the desired bespoke
deformation properties. This is only made possible by
leveraging the latest IBM power-based high-performance
computing (HPC) systems and cognitive optimisation
methodologies.
Ask the experts
James Mcdonagh
Alexander Harrison
Breanndán Ó Conchúir
William Swope
IBM Research – Almaden, USA
Michael Johnston
IBM Research – Dublin, Ireland
Our collaborators at STFC