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

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

Quick Decision

This Bath Chemical Engineering doctorate investigates how a polymer acquires selective molecular recognition while its covalent network forms. Rather than only compare a pre-polymerisation mixture with a finished material, the project proposes classical molecular dynamics followed by reactive molecular dynamics to examine the missing connection. Its distinctive attraction is the combination of statistical molecular modelling with Bath's experimental molecular-imprinting research. The saved October 2026 Society for Molecular Imprinting entry matches the project identity, Herdes contact and expected 4 October 2027 start; it does not establish whether the project is currently accepting applications. Society for Molecular Imprinting: molecular-memory PhD listing

The recommendation is Strong but verify fit. A relevant first-class/2:1-equivalent degree and interest in molecular modelling, polymers and computational research are essential; prior MD, programming or Linux/HPC experience is advantageous, not compulsory. The saved 2027 URSA terms cover Home and Overseas applicants, with a cap on Overseas awards. They give 29 November 2026 at 23:59 GMT; the project notice itself gives the same date without a clock. The saved material does not verify current application status. This is a competitive funding route, not an award already allocated to this topic or an individual. University Research Studentship Award policy and 2027 Engineering deadline

The immediate practical constraint for a non-UK applicant not currently studying in the UK is meeting English requirements before that deadline, with no deadline exception. Personal 2027 stipend, funded months and completion-period support are not published. A further scientific issue is whether the chosen reactive model can reproduce relevant chemistry and accessible timescales credibly. These uncertainties warrant an early enquiry; they do not require waiting for a scholarship letter before contacting the team.

Research Problem and Doctoral Work

What Is Missing Between the Mixture and the Material?

Molecularly imprinted polymers are synthetic networks containing recognition environments associated with a template molecule. The advertised applications include sensing, separations and catalysis. The phrase molecular memory refers to this material's recognition behaviour, not cognition or information storage in a biological brain. The proposed benchmark is a methacrylate MIP; its specific template and final experimental validation system are not identified in the announcement. Analytes and solvents in related papers are not automatically the assigned benchmark.

Classical MD will first characterise organisation before polymerisation: interactions, hydrogen bonding, residence and local arrangement. Conventional fixed-topology MD can describe such association and other selected properties, but does not directly follow the formation of a new covalent network. Reactive MD, with a force field such as ReaxFF, is proposed to follow bond changes during initiation, propagation and cross-linking. This is an intended research approach, not evidence that a validated parameter set and successful network-growth model are already available for the student's system.

Herdes's 2026 Perspective makes a mechanism-centred case for studying the polymerisation step and explicitly reports no new experimental or computational data. It establishes an intellectual direction, not an original validation result. Earlier successful predictions of porosity or association do not contradict the need for this doctorate: predicting a particular endpoint property from pre-assembly correlations is different from observing the pathway by which bonds and recognition sites form. Polymerisation mechanisms as the missing link in rational design of imprinted polymer networks

Work, Validation and Possible Outputs

The advertised analysis uses multiple independent trajectories, descriptors of initiation proximity, propagation bias, local cross-link density, network topology and template residence, and comparison with non-imprinted systems. The latter is a control for generic polymer behaviour. These descriptors are planned tools; their ability to predict useful molecular recognition still has to be tested. No binding-performance increase, product, clinical sensor or industrial deployment is guaranteed.

A valuable doctoral contribution could be identifying which features of network formation persist across independent runs and which are artefacts of the model, sampling or initial configuration. The central feasibility questions concern chemical coverage of the reactive force field, reference evidence for validation, computational cost and the relationship between simulation time and experimentally observed polymerisation. These research questions determine model credibility and feasibility; one modelling method may not be sufficient for every part of the problem.

Possible outputs include a defensible network-growth representation, statistical descriptors with uncertainty estimates and an experimentally testable explanation of molecular recognition. The advertisement offers opportunities to connect with experimental MIP research at Bath, but does not specify a guaranteed dataset, experimental supervisor allocation or a balance of laboratory and computational work. Distinguishing a useful negative result from a model failure would be an important part of the training.

The transferable skills are molecular modelling, statistical analysis, scientific software, model validation and communicating assumptions across chemistry and engineering. Materials research, separations and computational chemical engineering are plausible career directions. The papers demonstrate activity in those areas, not project-specific graduate employment or salary outcomes. No current vacancy count, guaranteed placement or commercial partner was established.

School, Programme and Field Context

The University of Bath registers and awards the Chemical Engineering PhD, through the Department of Chemical Engineering and Faculty of Engineering & Design. URSA is a studentship competition, not an employment contract. The advertised research links molecular simulation with polymer and recognition-material experiments; it is not a joint degree inferred from co-authorship or centre memberships. The programme welcomes strong applicants from anywhere in the world and accepts equivalent international qualifications. Bath Chemical Engineering PhD programme

Bath is joint 125th in QS World University Rankings 2027; its 2026 result was 132. These are whole-university rankings, not a Chemical Engineering or MIP-group ranking. The institutional REF 2021 figure of 92% world-leading or internationally excellent research is likewise university-wide. The relevant subject signal is the department's materials, separations and process research, coupled with the supervisors' actual modelling and experimental work. No current MIP doctoral ranking or group completion/placement statistics were established. QS Bath overall 2027 table Bath postgraduate research school context Bath Chemical Engineering research environment

The Chemical Engineering programme normally takes four years, with a minimum of two and normally a maximum of four. Students generally register as probationers, undergo written and oral assessment for confirmation, and ultimately submit a thesis and undertake a viva. The general programme can consider first/2:1 degrees or Master's Merit equivalents, while the specific funded project explicitly requires the advertised first/2:1-equivalent background and treats a Master's as advantageous. Registration length must not be mistaken for the funded term. URSA requires attendance in person at Bath from the start, except during placements.

MyDoctoralDevelopment offers research and transferable-skills activities, coaching and communication development. Computational training is also advertised within this project. Current institutional computing includes Nimbus, Anatra and Isambard 3, with access and funding procedures for research projects and students. Older papers' use of Balena or Isambard II is historical evidence, not the incoming student's allocation. Isambard 3 is CPU-based; Isambard-AI has separate access rules. Actual software licences, computing costs, training time and allocation need agreement with the supervisor. Isambard 3 access is allocated per project through a research-staff PI; students discuss access with their group leader. Bath doctoral professional development Bath research high-performance computing services

Supervisor and Lab Assessment

Roles and Complementary Expertise

Dr Carmelo Herdes Moreno is the lead contact and a Senior Lecturer in Chemical Engineering. His official research profile covers statistical thermodynamics, molecular simulation, experiments on materials and complex fluids, and MIPs. Dr Hannah Leese, named alongside him in the project advertisement, is a Reader, with the current department listing Bioseparations and Director of Research responsibilities. Her Materials for Health group studies recognition materials and related interfaces. These directions support a modelling–experiment relationship; other biomedical projects in their profiles are not automatically part of this doctorate. Daily supervision, experimental support and ownership of code/data remain unassigned publicly. Carmelo Herdes Moreno official Bath profile Hannah Leese official Bath profile Bath Chemical Engineering current academic staff

The following three recent originals and one older joint study address different parts of the evidence base.

Lightfoot and Colleagues (2025): Structural Prediction

Lightfoot, Battell, Castro-Dominguez and Herdes, “Designing porous molecularly imprinted polymers via simulation of pre-polymerisation mixtures: a case study with trinitrotoluene” (MSDE 10, 1051–1059, 2025; DOI 10.1039/D5ME00102A) combines pre-polymerisation MD with experimental structural characterisation for an environmental-pollutant recognition material. Selected original text concerns porosity and surface-structure trends, rather than establishing adsorption selectivity or explicitly simulating polymerisation. It illustrates that a model may predict some structural outcomes while leaving network-formation mechanisms unresolved. Reading covered the original indexed design statement, selected results and conclusions, corroborated by the full institutional abstract; not the entire methods/results or supplementary information. Designing porous molecularly imprinted polymers via simulation of pre-polymerisation mixtures: a case study with trinitrotoluene

Mustafa and Leese (2023): Recognition Evidence

Mustafa and Leese, “Fabrication of a Lactate-Specific Molecularly Imprinted Polymer toward Disease Detection” (ACS Omega 8, 8732–8742, 2023; DOI 10.1021/acsomega.2c08127) compares an imprinted receptor material with non-imprinted controls and structurally related interferents. Rebinding and repeated-use observations provide experimental context for assessing recognition rather than inferring it from an attractive cavity image. Herdes is not a co-author. The work is not reactive-MD validation or proof of a clinically validated diagnostic. Reading covered the complete original institutional abstract and substantive original indexed methods/rebinding-results passages, not the full main text, complete conclusion or supplementary data. Fabrication of a Lactate-Specific Molecularly Imprinted Polymer toward Disease Detection

Donaldson and Herdes (2025): Validation Limits

Donaldson and Herdes, “Molecular Dynamics Insights into Cyrene's Vapor–Liquid Equilibria and Transport Properties” (JPCB 129, 1811–1817, 2025; DOI 10.1021/acs.jpcb.4c08254) compares atomistic solvent models and tests predicted properties against experimental data where available. The actual main-text reading shows an important limitation: good density/viscosity comparisons coexist with unvalidated diffusion predictions, dipole-moment mismatch and uncertain near-critical extrapolation. This is directly useful methodological context for selecting validation observables, but it concerns a pure solvent, not MIP network formation or a validated reactive force field. Reading covered selected methods, results and conclusion from the accessible original PMC article, not all supplementary inputs or a reproduction of the study. Molecular Dynamics Insights into Cyrene’s Vapor–Liquid Equilibria and Transport Properties

Daniels and Colleagues (2021): An Older Joint Foundation

Daniels, Mustafa, Herdes and Leese, “Optimization of Cortisol-Selective Molecularly Imprinted Polymers Enabled by Molecular Dynamics Simulations” (ACS Applied Bio Materials 4, 7243–7253, 2021; DOI 10.1021/acsabm.1c00774) is an especially relevant joint foundation. Pre-polymerisation association analysis was compared with experimental rebinding trends and non-imprinted controls. It did not observe covalent network growth, and the conclusion identifies competing molecules and polymerisation as future work. Its August/September 2021 publication is now just over five years old, so it is not counted among the three 2022–26 originals above. Selected original indexed methods/results/conclusions and the full author abstract were read, not the complete paper or supplementary information. Optimization of Cortisol-Selective Molecularly Imprinted Polymers Enabled by Molecular Dynamics Simulations

These readings support the team's research coherence. They do not establish that this exact reactive-MD project is already feasible or that recognition in controlled materials studies translates directly to real-world clinical performance. The assessment rests on abstracts and selected original passages at the reading levels stated above. The 2026 Perspective remains a separate conceptual source, not a fifth original experiment.

Funding, Application, and Living Cost

Competition and Application Requirements

The exact advertisement offers competition for a Faculty studentship, including Overseas applicants with a capped number of awards. The numerical international cap for this 2027 round was not verified and is not an individual success probability. Current URSA policy explicitly includes Home or Overseas tuition, a maintenance stipend and a training fund of up to £1,000 per year, with Engineering & Design support for up to 3.5 years. This is a scheme ceiling, not confirmation of a personal 42-month award. The advertised £21,805 is the 2026/27 reference stipend, not the student's 2027 rate. The training fund is not extra living cash. Current University Research Studentship Award policy and 2027 Engineering deadline UKRI training grant current stipend

For this faculty's October 2027 competition, the published application deadline is 29 November 2026, 23:59 GMT. The expected project start is 4 October 2027; another date needs supervisor and Doctoral College agreement. The general course deadline of three months before entry for international students does not replace the earlier funded-project deadline. Likewise, a conditional academic admission cannot be assumed to preserve funding eligibility when English evidence is late.

Submit a Chemical Engineering PhD application and choose “University of Bath URSA” under “Funding Your Studies”. Enter the advertised title exactly as “Bath Engineering & Design Studentships: How Is Molecular Memory Written? Atomistic Simulation of Polymerisation in Molecularly Imprinted Polymers” and Herdes in the intended-supervisor field. The competition allows at most two projects: a second choice goes in “Project 2 Title” with its corresponding “Name of intended supervisor for 2nd choice project at University of Bath” field. Failure to follow these routing instructions can prevent project consideration. Enquiries go to C.E.Herdes.Moreno@bath.ac.uk; they do not replace the formal application.

General supporting material includes a CV, degree certificates/transcripts, authorised translations where necessary, funding plans, research details and a personal statement. There are two references, at least one from the most recently attended institution; intended PhD supervisors cannot supply them. The general guide's proposal of at least 1,000 words applies when a proposal is required, particularly an applicant's own idea; the programme specifically assigns a 1,000-word proposal to self-proposed topics. A mandatory 500-word summary or that full proposal requirement was not verified for this defined project. Ask what its form actually requires. The course asks for one or two intended leads; the generic guide allows up to three supervisor names. These are not the maximum-two-project selection rule. Bath permits AI-assisted research, planning and proofreading, but requires applicants to write their own application and prohibits AI-generated application text/images/diagrams. Bath doctoral application guide and application-authorship policy

Bath encourages applications from under-represented groups. Applicants may briefly explain circumstances that affected educational attainment in a paragraph at the end of the personal statement. If an applicant declares a disability, the Disability Service will contact them to discuss support.

Costs and Duration Risk

Published 2027/28 full-time Overseas Engineering research tuition is £31,350, with Home fees awaiting the UKRI rate. Continuing fees can rise by up to 8% annually. Fee coverage under the selected award is therefore material; this is not automatically an additional bill for a fully fee-funded recipient. A normally four-year PhD alongside a scheme offering up to 3.5 years creates a possible completion-period gap, not a guaranteed funded four-year package. Bath Engineering research tuition 2027/28

The official 2025/26 budget totals £405 weekly or £21,060 annually, with average halls rent of £230 weekly and a 51-week contract. Its published total includes a £37 off-campus utilities line despite the halls label. Removing that line yields an analyst illustration of £368 weekly before one-off costs; this is an arithmetic scenario, not a corrected official quotation or 2027 price. Housing is not generally guaranteed for PhD students. The £21,805 reference stipend exceeds the published historical annual total by only £745, before visa, health surcharge and other one-offs; different years and uncertain personal awards make that comparison unsuitable as a promised surplus. Bath postgraduate budget 2025/26 Bath doctoral admissions FAQ 2026/27

International award-holders must self-fund visa and immigration health costs. Retained official references give £558 for a Student visa and £776 per year for the student health surcharge, with the upfront surcharge dependent on visa length and partial-year rules. They are dated reference prices, not 2027 guarantees. The Chemical Engineering programme states that ATAS may be required; China is not nationality-exempt, and actual offer/course classification determines the clearance requirement. There is a formal overseas study route through sponsor admission, CAS, funds and English evidence, subject to individual assessment. UK Student visa official route UK immigration health surcharge ATAS current nationalities and subject rules

Applicant Fit and Preparation

Relevant disciplines are Chemical Engineering, Chemistry, Materials Science, Physics or closely related fields. Interest in molecular modelling, polymers and computational research is essential. A Master's and experience with MD, computational chemistry, programming or Linux/HPC are advantageous, explicitly not all required. Useful preparation is explaining how a model was checked, what it could not predict and how uncertainty was assessed; these are analyst suggestions, not added entry conditions.

For Chinese applicants, the positive institutional basis is the course's explicit worldwide recruitment and international-equivalent degree route, combined with URSA's explicit international tuition eligibility. A Bath country-page indexed PGR subsection describes first-class Bachelor's/research experience or Master's research preparation, while the current direct country page instead directs doctoral applicants to individual courses. That version difference remains unresolved. Its 62–75% taught-postgraduate range does not define a PhD threshold, nor is a Master's an automatic universal prerequisite or exemption from individual equivalence assessment. Bath Chinese research-degree qualification route Bath Chemical Engineering PhD programme

Engineering's English baseline is IELTS 6.5 overall, each component 6.0, with a test no more than 24 months before the start. TOEFL tests before 21 January 2026 use 90 overall/21 each; on or after 21 January 2026, 4.5 overall/4.0 each. The PGR policy permits a possible exemption for a qualifying sole-English-medium Bachelor's/Master's degree, generally within two years of entry, with residence-related conditions and admissions confirmation. Continued residence in a majority-English-speaking country may affect the graduation-age condition. This is a recognised way to meet the requirement, not permission to miss the funding deadline. Non-UK applicants not studying in the UK must have qualifying evidence or an approved exemption in place before 29 November; a later language course or ordinary conditional-offer wording does not provide a deadline exception. Bath doctoral English rules

Next Actions and Questions to Verify

If the project is still accepting applications, confirm the Chinese degree-equivalence assessment, English evidence/exemption and exact required research-summary fields. Contact Herdes about the benchmark system, supervisory division and intended 2027 start, then follow the maximum-two-project URSA routing before the deadline. Clarify whether the personal award is for the full scheme ceiling and how Overseas fees are covered.

At interview, ask which reactive chemistry has a credible reference basis, what happens if the initial force field is inadequate, and how independent trajectories and non-imprinted controls will distinguish genuine network-formation effects from model artefacts. Establish which experimental comparisons, software, computing allocation and research support are actually available.

Before accepting, obtain the 2027 stipend, indexation, exact funded months, tuition-increase coverage and completion-period costs in writing. Confirm research/training-budget use, housing and upfront visa/IHS affordability, ATAS timing, data/code rights and the personal training plan. The research direction is coherent and the international funding route is explicit; personal award conditions and reactive-model validation remain the main unresolved issues.

Evidence and Sources

Project, Supervisors and Original Research

• Society for Molecular Imprinting: exact molecular-memory PhD vacancy
• Carmelo Herdes Moreno official Bath profile
• Hannah Leese official Bath profile
• Bath Chemical Engineering current academic staff
• Polymerisation mechanisms as the missing link in rational design of imprinted polymer networks
• Designing porous molecularly imprinted polymers via simulation of pre-polymerisation mixtures: a case study with trinitrotoluene
• Fabrication of a Lactate-Specific Molecularly Imprinted Polymer toward Disease Detection
• Optimization of Cortisol-Selective Molecularly Imprinted Polymers Enabled by Molecular Dynamics Simulations
• Molecular Dynamics Insights into Cyrene’s Vapor–Liquid Equilibria and Transport Properties

Institution, Training and Research Environment

• Bath Chemical Engineering PhD programme
• Bath Chemical Engineering research environment
• Bath doctoral professional development
• QS Bath overall 2027 table
• Bath postgraduate research school context
• Bath research high-performance computing services

Application, Funding and Costs

• Current University Research Studentship Award policy and 2027 Engineering deadline
• Bath doctoral English rules
• Bath Chinese research-degree qualification route
• Bath Engineering research tuition 2027/28
• Bath postgraduate budget 2025/26
• Bath doctoral admissions FAQ 2026/27
• UKRI training grant current stipend
• UK Student visa official route
• UK immigration health surcharge
• ATAS current nationalities and subject rules
• Bath doctoral application guide and application-authorship policy