Projects per year
Personal profile
Personal Statement
My research interests lie in modelling and understanding nucleation and growth of nanostructures, and I aim to control these to engineer new technologies. For example, I model polymer crystallisation and the developoment of microstructure, with the aim of optimising properties of renewable plastics using additives and processing. I also research how biomolecules such as anti-bodies interact with various materials to create bio-medical devices. I was educated as a Theoretical Physicist at both undergraduate and doctoral level, and use my experience to develop a strong analytical ethos in my teaching activities, which include programming and problem solving skills. I am the Director of Archie-West, Strathclyde’s High Performance Computing Centre that caters for the local community of industry and universities.
Research Interests
Self-funded PhD projects available:
Multiscale modelling and optimisation of renewable plastic films
https://www.findaphd.com/phds/project/multiscale-modelling-and-optimisation-of-renewable-plastic-films/?p183597
Modelling exsolution: materials design for sustainable energy
https://www.findaphd.com/phds/project/modelling-exsolution-materials-design-for-sustainable-energy/?p169537
My research interests lie in the domain of materials modelling, including biomolecular interactions with inorganic materials, where a lot of my work is performed in close collaboration with Dr Karina Kubiak-Ossowska from the Department of Physics at Strathclyde. My current funded projects include:
- Modelling renewable polymers such as alginates and PHB to control properties and create application-specific functionality
- Modelling novel antibiotic monoglycerides to understand functionality
- Modelling nucleation and crystallisation of pharmaceuticals
I have extensive collaboration with colleagues through Strathclyde, including Karen Johnston and Jan Sefcik from CPE, and Val Ferro and Margaret Cunningham (SIPBS), Michael Grinfeld (Mathematics and Statistics), Karina Kubik-Ossowska (Physics). My external research collaborators include Dr Barbara Jachimska at the Jerzy Haber Institute, Cracow, part of the Polish Academy of Science, with whom we exchange PhD students to collaborate on protein adsorption studies. I also work closely with a number of SMEs including Oceanium and The Antibody Company.
Further details of my research can be found in my publications, a list is available on: http://www.researcherid.com/rid/E-3999-2012
Expertise & Capabilities
My expertise and capabilities include:
- Biomolecular Molecular Dynamics simulations;
- Umbrella Sampling;
- Coarse-grained and atomistic simulations of polymers;
- Multiscale modelling of microstructure evolution;
- Crystallisation;
- Theory of nucleation and growth at surfaces (e.g. rate equations, distribution fixed point equations and scaling);
- Monte Carlo simulation.
Industrial Relevance
Most of my research projects (see above) are undertaken in partnership with industry partners.
My work as Operational Director for Archie-West (www.archie-west.ac.uk) involves direct support for local industry. These clients use our High Performance Computing service, which includes dedicated support to facilitate their work, to address problems on a scale and throughput which is not available with local workstations, thus giving them a competitive advantage. We are developing our capabilities to include GPU servers designed for Machine Learning, aligned to high-performance big data storage. Archie-west also provides a focal point for academia-industry collaboration in the region.
Teaching Interests
I currently teach the following classes:
CP409 Problem Solving, including dimensional analysis and modelling;
CP529 Programming and Optimisation, using Visual Basic with Excel to provide a versatile platform for engineering applications;
CP407 Design;
18530 Project, including research projects within my group as well industrial and Erasmus placements.
Expertise related to UN Sustainable Development Goals
In 2015, UN member states agreed to 17 global Sustainable Development Goals (SDGs) to end poverty, protect the planet and ensure prosperity for all. This person’s work contributes towards the following SDG(s):
Education/Academic qualification
Doctor of Science, A Microscopic Theory for Quantum Evaporation from Helium-II, University of Exeter
Award Date: 1 Jan 1991
Bachelor of Science, University of Exeter
Award Date: 1 Jan 1986
Keywords
- Bio-nanotechnology
- Materials
- Classical molecular dynamics simulations
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- 1 Similar Profiles
Collaborations and top research areas from the last five years
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EPSRC Core Equipment
Henrich, O. (Co-investigator), Mulheran, P. (Principal Investigator) & Martin, R. (Co-investigator)
1/12/20 → …
Project: Equipment only
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KE-Hub funding. Antibody simulation studies working in conjunction with Solus Ltd.
Ferro, V. (Principal Investigator) & Mulheran, P. (Co-investigator)
Project: Knowledge Exchange
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Molecular dynamics simulations of the spike protein receptor binding domain adsorption to material surfaces
Farouq, M. A. H., Kubiak-Ossowska, K., Al-Qaraghuli, M. M., Ferro, V. A. & Mulheran, P. A., 6 Nov 2025, In: Journal of Physical Chemistry B. 129, 44, p. 11421–11429 9 p.Research output: Contribution to journal › Article › peer-review
Open AccessFile -
A versatile molecular dynamics force field for modelling polyhydroxyalkanoate structure and barrier properties
Middleton, N., Wadkin-Snaith, D., Mulheran, P. & Johnston, K., 1 Sept 2025, In: Macromolecular Theory and Simulations. 34, 5, 14 p., e00048.Research output: Contribution to journal › Article › peer-review
Open AccessFile
Datasets
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Data for: "Recent Advances in Photothermal Therapies Against Cancer and the Role of Membrane Transporter Modulators on the Efficacy of This Approach"
Al-Ali, A. A. A. (Creator), Al Ward, N. (Creator), Obeid, M. A. (Creator), Uhd Nielsen, C. (Creator), Mulheran, P. A. (Creator) & Al Qaraghuli, M. M. (Creator), figshare, 2 Nov 2023
DOI: 10.25384/sage.c.6630282.v1
Dataset
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Data for: "Modelling multi-scale material growth and erosion under energetic atomic deposition"
Bell, A. M. (Creator) & Mulheran, P. A. (Creator), figshare, 9 Feb 2023
DOI: 10.6084/m9.figshare.20277423
Dataset
Activities
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National University of Ireland (External organisation)
Mulheran, P. (Advisor)
2 Apr 2025Activity: Membership › Membership of peer review panel or committee
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SSPP: Shaping the Future of Plastics Research
Henderson, L. (Organiser), Johnston, K. (Organiser), Mulheran, P. (Organiser) & Liggat, J. (Organiser)
25 Jan 2024Activity: Presenting or Organising an Event › Conference, workshop, seminar or course