Viscosity and phase boundary predictions through coarse grained molecular modelling
Lead Research Organisation:
Imperial College London
Department Name: Chemical Engineering
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
Studentship Projects
| Project Reference | Relationship | Related To | Start | End | Student Name |
|---|---|---|---|---|---|
| EP/S513635/1 | 30/09/2018 | 29/09/2023 | |||
| 2292575 | Studentship | EP/S513635/1 | 30/09/2018 | 29/09/2022 | Emma Richards |
| NE/W503198/1 | 31/03/2021 | 30/03/2022 | |||
| 2292575 | Studentship | NE/W503198/1 | 30/09/2018 | 29/09/2022 | Emma Richards |
| 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 |