PhD Studentship – Process Industries: Net Zero Greener solvents for more sustainable processes

The company Reckitt is responsible for a portfolio of loved and trusted hygiene, health and nutrition brands. Our Sustainability Ambitions are an integral part of our strategy and purpose to protect, heal and nurture in the relentless pursuit of a cleaner, healthier world. As a user of solvents, Reckitt is keen to sponsor a project exploring “green solvents” across several of their processes and technologies. 

The task of replacing harmful solvents with greener and safer alternatives has been made difficult by the limitations of the theoretical models we use to understand solubility. Although the Hansen Solubility Parameters (HSP) for instance can narrow down the candidates for solvent replacement quickly, 1 they cannot describe solvation structure around a solute, and hence cannot be compared to any insights from molecular simulation or scattering measurements. The quantum chemistry COSMO-RS model 2 can describe intermolecular electrostatic interactions, yet its foundation, the lattice theory of solutions, cannot capture solvation structure. Thus, our understanding of solutions has long lacked a theory that can explain solubility (or mixing) by the solvation structure around the solute.

The difficulties surrounding solvation comes from the fact that it is driven not only by specific and stoichiometric interactions, but also weak, non-specific, fluctuating interactions. This problem has been overcome recently at a theoretical level. The statistical thermodynamic fluctuation theory, while being rigorous, can explain (i) solubilization by hydrotropes and micelles,³ (ii) solubility in mixed solvents,⁴ (iii) polymer conformational stabilities,⁵ (iv) particle dispersion,⁶ and (v) sorption isotherms.⁷ Based on the aforementioned achievements, this PhD project aims to modernize the practice of green solution chemistry by applying the theory to the practice of solvent substitution. Topics will be chosen from:

●      solvation and solubilization mixed greener solvents;

●      solubilization by greener micelles and surfactants;

●      dispersion of (nano)particles and macromolecular assemblies to green solvents and their mixtures; 

●      polymer swelling in greener solvents and their mixtures

Our goal is to reveal the molecular basis of conventional physical properties observed in solutions. We will establish and demonstrate how solvent selection will be informed interactively (e.g. through web-based interactive apps that enabled immediate theoretical analysis of experimental measurements^8,9). 

1                 C. M. Hansen, Hansen Solubility Parameters : A User’s Handbook, CRC Press, Boca Raton, FL, 2007.

2                 A. Klamt, Wiley Interdiscip. Rev. Comput. Mol. Sci., 2018, 8, e1338.

3                 S. Shimizu and N. Matubayasi, Phys. Chem. Chem. Phys., 2021, 23, 8705–8716.

4                 S. Shimizu and N. Matubayasi, J. Phys. Chem. B, 2024, revised.

5                 S. Shimizu, Curr. Opin. Colloid Interface Sci., 2020, 48, 53–64.

6                 S. Shimizu and N. Matubayasi, J. Colloid Interface Sci., 2020, 575, 472–479.

7                 S. Shimizu and N. Matubayasi, J. Phys. Chem. Lett., 2024, submitted.

All project partners recognise the importance of equal participation, progression and success for all. We strive to provide a working, learning, social and living environment that will enable all our staff and students to contribute fully, to flourish and to excel – a place where we can ALL be ourselves.

The Department of Chemistry holds an Athena SWAN Gold Award and is committed to supporting equality and diversity for all staff and students. The Department strives to provide a working environment which allows all staff and students to contribute fully, to flourish, and to excel: https://www.york.ac.uk/chemistry/ed/ . In particular, we recognise the importance of the equal participation of women at all levels in a subject that has traditionally been, and remains, male-dominated.

We particularly encourage applications from people who identify as Black, Asian or from a Minority Ethnic background, who are underrepresented across the partnership.

Number of awards            1

Start date:                        16th September 2024

Award duration:                4 years

Application closing date:   21st June 2024

Sponsor                            EPSRC

Name of supervisor/s        

Supervisors from the Green Chemistry Centre of Excellence at the University of York and Process Intensification Group (PIG) at Newcastle University.

Contact Prof. Sneddon in the first instance Dr Seishi Shimizu ([email protected]) & Dr James Sherwood ([email protected]).

This PhD is part of the Centre of Doctoral Training in Process Industries: Net Zero (PINZ) will be based at the University of York. There will be cohort training and activities that will take place at Newcastle University.

Eligibility Criteria

You must have, or expect to gain, a minimum 2:1 Honours degree or international equivalent in a subject relevant to the proposed PhD project (usually chemistry or chemical engineering, but please get in touch if you think your qualification may be relevant). Enthusiasm for research, the ability to think and work independently, excellent analytical skills and strong verbal and written communication skills are also essential requirements.

Although we sometimes have a limited number of fully funded international awards available, at this time we can only accept applications from students who qualify for UK home fees.

How to apply  

●      submit an online PhD in Chemistry application: https://www.york.ac.uk/study/postgraduate/courses/apply?course=DRPCHESCHE3

You will then need to provide the following information:  

●      A ‘Personal Statement’ (this is a mandatory field) – upload a document or write a statement directly in to the application form  

●      ‘Research Proposal’ – include the title of the project you are applying for

●      A CV

●      A transcript of your marks

●      The details of two academic referees

Contact Details

General enquiries: [email protected] or [email protected]