Project title: Viscosity and phase boundary predictions through coarse grained molecular modelling

Supervisors: Erich Muller

Project description:
Within molecular dynamics, coarse-grained (CG) models are regularly implemented due to their computational efficiency and versatility. Recent work involving the use of Statiistical Associating Fluid Theory (SAFT) has allowed for very successful and transferable CG models, including those of alkanes developed by Dr Sadia Rahman. [1] Utilising the SAFT-γ Mie forcefield approach, this project aims to investigate the interesting behaviour of micelle formation of non-ionic surfactants, with particular focus on viscosity calculations of complex structures such as the micellar and lamellar phases of POE’s. Surfactants are of great interest to many different industries, due to their unique properties which include characteristics such as detergency and emulsification. The targets outlined will be achieved by building a surfactant model based off of previous work within the MSE group [2], but with updated parameters; including the incorporation of a new heteronuclear ether model and the Rahman alkane model. Mixtures, particularly involving water, and further complex systems will also be explored. 

 [1] Rahman, S., Lobanova, O., Jiménez-Serratos, G., Braga, C., Raptis, V., Müller, E., Jackson, G., Avendaño, C. and Galindo, A. (2018). SAFT-γ Force Field for the Simulation of Molecular Fluids. 5. Hetero-Group Coarse-Grained Models of Linear Alkanes and the Importance of Intramolecular Interactions. The Journal of Physical Chemistry B, 122(39), pp.9161-9177

 [2] Lobanova, O. (2014). Development of coarse-grained force fields from a molecular based equation of state for thermodynamic and structural properties of complex fluids.