Formulation Behaviour at Complex Liquid-Solid Interfaces

Lead Research Organisation: University of Manchester
Department Name: Chem Eng and Analytical Science

Abstract

The PhD studentship will focus on the development and application of techniques that can rapidly setup, simulate, and accurately measure molecule-surface interactions related to the behaviour of industrially relevant formulations and surfaces. This will provide insight into the behaviour of complex fluids at solid interfaces, from microscopic (structural properties of the adsorbed fluid) to the macroscopic properties (adsorption isotherms and heats of adsorption).

In particular, we aim to develop accurate descriptions of the surfactants, solvents and surfaces to quantitatively predict adsorption isotherms in a wide range of conditions. Specific challenges include incorporating specific interactions and surface defects in coarse grained models to capture atomistic-scale effects; and executing sufficiently large-scale simulations with these models so all relevant components of the formulation can be accounted for at realistic concentrations.

The proposed work will focus on amine-based surfactant formulations on iron and iron oxide surfaces. Amine-based surfactant formulations are widely used for corrosion inhibition applications, to prevent fouling of metal surfaces, improve lubrication of surfaces, and as fabric softening agents. Iron and iron oxide surfaces are ubiquitous in construction materials, processing equipment and machinery. Therefore, the outcomes of this work will be relevant to a wide range of industries, from oil and gas (BP), to lubricants (Infineum/Lubrizol), to chemicals (AkzoNobel) and fast-moving consumer goods (Unilever). In particular, it would enable them to gain deeper insight into the mechanisms of the adsorption of their products onto target surfaces and how changes in formulation would impact their products performance.

Proposed Project Outline

The project will involve three tracks

1. Data Collection: Led by University of Manchester
a. Collection of data for, amine-based surfactant formulations, iron and iron oxide surfaces; and relevant adsorption isotherms, from literature and experimental collaborators of Siperstein Group
b. Appraisal of quality of data to inform the data- sets to be used in model development
2. Model development and parameterisation: Led by IBM Research UK
a. Force-field parameterisation of amine-based surfactants in bulk liquid
b. Force-field parameterisation of molecule-surface interactions for iron-based surfaces
3. Methods for investigating complex surfaces and validation: Led by University of Manchester and IBM Research UK
a. Development of algorithms to model complex iron and iron-oxide surface morphologies
b. Simulation of formulations in the presence of complex surfaces, with a focus on examining the mechanisms of competitive absorption
c. Validation of results against experimental data

Publications

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Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/S513842/1 01/10/2018 30/09/2023
2155237 Studentship EP/S513842/1 19/12/2018 20/09/2019 Jamie Glaves