Bath Engineering & Design Studentships: How Is Molecular Memory Written? Atomistic Simulation of Polymerisation in Molecularly Imprinted Polymers

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.