A Surface-Site Interaction Approach to the Prediction of Shampoo Rheology
Lead Research Organisation:
University of Cambridge
Department Name: Chemistry
Abstract
The design, scale-up and manufacture of stable emulsions is an integral element of the development of Unilever's consumer products across Hair Care, Fabric Conditioners and Foods. Product development usually relies on working within a known formulation space of a few known materials, meaning that stable formulations can be achieved by using an empirical approach to formulation. However, when attempting to introduce new materials for product superiority, differentiation, cost or environmental benefits, it becomes apparent that no reliable models exist to predict suitable emulsion partners. This leads to considerable delays and added costs in the development of new products. We aim to modify a model that uses the electrostatic potential surfaces of molecules to quantify solution thermodynamics, and apply this model to emulsion formation and stability. The ability to successfully model emulsion formation and stability will allow us to work more efficiently in the formulation space in which we currently operate. More importantly, it will allow us to effectively explore and screen the suitability of new materials - expanding our formulation space and enabling us to innovate faster.
People |
ORCID iD |
Christopher Hunter (Primary Supervisor) | |
Ennio Lavagnini (Student) |
Publications
Lavagnini E
(2020)
A SSIMPLE Approach to Surfactant Self-Assembly using DPD Simulations
Lavagnini E
(2021)
Translation of Chemical Structure into Dissipative Particle Dynamics Parameters for Simulation of Surfactant Self-Assembly.
in The journal of physical chemistry. B
Lavagnini E
(2022)
Systematic Parameterization of Ion-Surfactant Interactions in Dissipative Particle Dynamics Using Setschenow Coefficients.
in The journal of physical chemistry. B
Lavagnini E
(2020)
A Surface Site Interaction Point Method for Dissipative Particle Dynamics Parametrization: Application to Alkyl Ethoxylate Surfactant Self-Assembly.
in The journal of physical chemistry. B
Pike S
(2019)
H-Bond donor parameters for cations.
Pike SJ
(2019)
H-Bond donor parameters for cations.
in Chemical science
Studentship Projects
Project Reference | Relationship | Related To | Start | End | Student Name |
---|---|---|---|---|---|
EP/P510440/1 | 30/09/2016 | 29/09/2022 | |||
1800667 | Studentship | EP/P510440/1 | 30/09/2016 | 29/09/2020 | Ennio Lavagnini |
Description | I have been able to link the Surface-Site interaction Method with the simulation used to predict shampoo rheology. The simulations ran on several neutral species shown a good prediction in important parameters for shampoo development. Such as the Critical Micelles Concentration (CMC), the aggregation number and the micelles shape. New tools and approached for the analysis has been developed. The method previously developed was tested and extended on several different systems. To overcome some intrinsic limitations of this approach, a different parametrisation method was developed specifically for interaction with ions. The combination of both method lead to very promising results. |
Exploitation Route | The method is a robust start for a more general parametrisation. The last developments represent one of the very first example of ion parametrisation in DPD simulations. This finding represent a very important step for the DPD community and further developments are already being considered by other research groups. |
Sectors | Chemicals Digital/Communication/Information Technologies (including Software) Environment Pharmaceuticals and Medical Biotechnology |
Description | This method provides an useful tool to speed up the parametrisation procedure required to describe the correct behaviour of amphiphilic compounds in solution. This allows DPD simulations to be used has a first screening method for evaluating the behaviour of new surfactant mixtures. |
First Year Of Impact | 2018 |
Sector | Agriculture, Food and Drink,Chemicals,Pharmaceuticals and Medical Biotechnology |
Impact Types | Economic |
Description | Poster presentation at Gordon international conference |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Professional Practitioners |
Results and Impact | Poster presentation at Gordon Research Conferences (GRC). Very good feedback and interesting outputs. The work was very well received. |
Year(s) Of Engagement Activity | 2019 |
URL | https://www.grc.org/chemistry-and-physics-of-liquids-conference/2019/ |
Description | Poster presentation at workshop - Accelerating Formulated Product Design by Computer Aided Approaches |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | International |
Primary Audience | Industry/Business |
Results and Impact | Poster presented in a workshop organised by the CECAM (Centre Européen de Calcul Atomique et Moléculaire). |
Year(s) Of Engagement Activity | 2017 |
URL | https://www.scd.stfc.ac.uk/Pages/Accelerating-Formulated-Product-Design-by-Computer-Aided-Approaches... |