Job vacancy (open for applications)

This project is one of a number in competition for a studentship from the Faculty of Engineering and Design at the University of Bath. If successful, this studentship is expected to commence 04 October 2027.

An alternative start date may be possible if agreed with your intended supervisors and the Doctoral College.

Molecularly imprinted polymers (MIPs) are synthetic materials capable of recognising specific molecules through binding cavities formed around a molecular template. This molecular “memory” has enabled applications ranging from chemical sensors and selective separations to catalysis. Yet a fundamental question remains unanswered: how is this molecular memory actually written during polymerisation? [1]

Most molecular simulations of MIPs examine either the mixture before polymerisation or the finished polymer [2,3]. The crucial process connecting them, the formation of chemical bonds and growth of the cross-linked polymer network, is usually treated as a black box [1]. This PhD will use molecular simulation to investigate this missing step directly.

The student will first use classical molecular dynamics (MD) to characterise how template molecules, functional monomers and cross-linkers organise before polymerisation. A benchmark methacrylate MIP will provide a well-defined starting system in which molecular interactions, hydrogen bonding, residence times and local organisation can be quantified.

The project will then move beyond conventional MD by employing reactive molecular dynamics (rMD), using reactive force fields such as ReaxFF [4], in which chemical bonds can form and break during simulation. This will allow the student to follow initiation, chain propagation and cross-linking around the template and determine whether particular polymerisation pathways favour high-fidelity molecular recognition sites.

Analysis of multiple independent trajectories will develop quantitative descriptors of polymerisation, including initiation proximity, propagation bias, local cross-link density, network topology and template residence time. Comparison with non-imprinted systems will distinguish template-directed effects from generic polymerisation behaviour.

The project combines chemical engineering, polymer science, computational chemistry and high-performance computing. The student will receive training in molecular dynamics, reactive simulation, molecular modelling, statistical trajectory analysis and scientific computing, with opportunities to connect computational predictions with experimental MIP research at Bath.

Ultimately, the project aims to reveal how molecular recognition emerges as a polymer forms, providing new principles for moving molecularly imprinted materials from empirical formulation towards predictive molecular design.

Applicants must have, or be about to obtain, a UK Honours degree 1st or 2.1, or international equivalent. A master’s level qualification would also be advantageous.

Applicants should have, or expect to obtain, a strong degree in Chemical Engineering, Chemistry, Materials Science, Physics or a closely related discipline. An interest in molecular modelling, polymers and computational research is essential. Previous experience with molecular dynamics, computational chemistry, programming or Linux/high-performance computing would be advantageous but is not required, as appropriate training will be provided.

The project is particularly suited to a student who enjoys using fundamental molecular-level understanding to solve materials and chemical-engineering problems and who is comfortable working across chemistry, physics and computation.

Non-UK applicants, who are not currently studying in the UK, must meet the programme’s English language requirement before the application deadline – no exceptions will be considered.

Informal enquiries are encouraged. Direct these to Dr Carmelo Herdes (C.E.Herdes.Moreno@bath.ac.uk).

[1] C Herdes. Polymerisation Mechanisms as the Missing Link in Rational Design of Imprinted Polymer Networks, Molecular Systems Design & Engineering, 2026, 11(1), 488–501. DOI: 10.1039/d6me00020g

[2] JC Lightfoot, W Battell, B Castro-Dominguez, C Herdes. Designing porous molecularly imprinted polymers via simulation of pre-polymerisation mixtures: a case study with trinitrotoluene. Molecular Systems Design & Engineering, 2025, 10 (12), 1051-1059. DOI: 10.1039/d5me00102a

[3] E Daniels, YL Mustafa, C Herdes, HS Leese. Optimisation of cortisol-selective molecularly imprinted polymers enabled by molecular dynamics simulations. ACS Applied Bio Materials 2021, 4 (9), 7243-7253. DOI: 10.1021/acsabm.1c00774

[4] TP Senftle, S Hong, MM Islam, SB Kylasa, Y Zheng, YK Shin, C Junkermeier, R Engel-Herbert, MJ Janik, HM Aktulga, T Verstraelen, A Grama, ACT van Duin. The ReaxFF reactive force-field: development, applications and future directions. npj Computational Materials 2016, 2, 15011. DOI: 10.1038/npjcompumats.2015.11