Dr Paul Mulheran

Reader

Chemical and Process Engineering

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.

Expertise

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Area of Expertise

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.

Publications

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Publications

A versatile molecular dynamics force field for modelling polyhydroxyalkanoate structure and barrier properties: Middleton Nisha, Wadkin-Snaith Dominic, Mulheran Paul, Johnston Karen; Macromolecular Theory and Simulations (2025); https://doi.org/10.1002/mats.202500048
Molecular dynamics study of chitosan adsorption at a silica surface: Hudek Magdalena, Johnston Karen, Kubiak-Ossowska Karina, Ferro Valerie A, Mulheran Paul A; The Journal of Physical Chemistry C Vol 128, pp. 21531-21538 (2024); https://doi.org/10.1021/acs.jpcc.4c05821
Exploiting the Fc base of IgG antibodies to create functional nanoparticle conjugates: Al Qaraghuli Mohammed M, Kubiak-Ossowska Karina, Ferro Valerie A, Mulheran Paul A; Scientific Reports Vol 14 (2024); https://doi.org/10.1038/s41598-024-65822-7
The impact of plasticisers on crystal nucleation, growth and melting in linear polymers: Wadkin-Snaith Dominic, Mulheran Paul A, Johnston Karen; Polymer Vol 304 (2024); https://doi.org/10.1016/j.polymer.2024.127095
Vaccination, asymptomatics and public health information in COVID-19: Grinfeld Michael, Mulheran Paul A; Journal of Physics A: Mathematical and Theoretical Vol 57 (2024); https://doi.org/10.1088/1751-8121/ad242f
Assessment of GAFF and OPLS force fields for urea : crystal and aqueous solution properties: Anker Samira, McKechnie David, Mulheran Paul, Sefcik Jan, Johnston Karen; Crystal Growth and Design Vol 24, pp. 143–158 (2024); https://doi.org/10.1021/acs.cgd.3c00785

More publications

Teaching

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Teaching

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.

Research

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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