Viscosity and phase boundary predictions through coarse grained molecular modelling
Lead Research Organisation:
Imperial College London
Department Name: Chemical Engineering
Abstract
The output of dynamic simulation programmes is a trajectory of configurations through time of all the molecules of interest and their respective arrangements against each other. In some cases, it is possible to extract physical quantities, such as diffusivity and viscosity, directly from the trajectories. In other cases, molecules may form into segregated aggregates, repeating microstructures, or any other types of patterns. In these cases, the key step in using these trajectories is to extract pattern information in some quantitative form and link these pattern descriptors to known physical properties. Such physical properties could include phase boundaries or stability observations. This constitutes a sort fo machine learning problem to pring out the full richness of dynamic simulation results.
In this project, the success of the molecular modelling framework would be demonstrated by establishing relationships between the appearance of mesophases and the changes in viscosity, attempting to find ways of reproducing experimental observations. The fundamental understanding of these relationships within complex fluid processing is vital to several P&G businesses including Fabric and Home Care and Beauty.
In this project, the success of the molecular modelling framework would be demonstrated by establishing relationships between the appearance of mesophases and the changes in viscosity, attempting to find ways of reproducing experimental observations. The fundamental understanding of these relationships within complex fluid processing is vital to several P&G businesses including Fabric and Home Care and Beauty.
| Description | So far, a successful model has been developed for ether compounds known as glymes, that can be used within molecular simulations to predict important properties. The model also contributes to a larger model of a surfactant group, often called polyethoxylated (POE) surfactants, which are regularly utilised in many different applications: from pharmaceuticals to industrial. Surfactants have interesting characteristics such as being amphipathic, meaning they possess both "water-loving" and "water-hating" sections, which leads to intricate and complex structures forming, known as the morphology. The ether model predicts several important properties very accurately, such as viscosity and surface tension. Research of the grander surfactant model has begun but has not yet been completed. However, it shows promising early results into the successful prediction of the complicated morphologies of various surfactant systems i.e. lamellar structures (surfactants lining up to form layers) and rodlike micelles (elongated spherical structures). One interesting unique feature of the models developed, is the ability to build different length ethers and POE surfactants, without the need for different model parameters (i.e. the values that describe the model). This is often referred to as a heteronuclear model and makes the model particularly time efficient. |
| Exploitation Route | This work is in collaboration with P&G, and therefore has been developed with applications to industry in mind. Therefore, the models developed will be utilised by the company and future collaborative projects between UKRI and P&G. As well as this, due to the prevalence of surfactants within many different disciplines, the models developed could be utilised in many different research areas: both academic and non-academic. |
| Sectors | Chemicals,Healthcare,Pharmaceuticals and Medical Biotechnology |