Dr Paul Mulheran

John Anderson Research Senior Lecturer

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 useful systems. For example, I research the growth of titania nanostructures which have applications as materials for energy and catalysis. I also look at 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 IT skills, fundamental concepts in energy and entropy, and problem solving skills. I help to run the University's High Performance Computers including Archie-West, the regional tier-2 centre funded by the EPSRC which caters for the local community of industry and universities.  

 

Expertise

Has expertise in:

    My expertise and capabilities include:

    • Classical Molecular Dynamics simulations;
    • Long time-scale simulations using saddle-point searches and Temperature Accelerated Dynamics;
    • Materials modelling for oxides such as titania, silica, ZnO;
    • Theory of nucleation and growth at surfaces (e.g. rate equations, distribution fixed point equations and scaling);
    • Monte Carlo simulation

Publications

Conundrum of γ glycine nucleation revisited : to stir or not to stir?
Vesga Maria J, McKechnie David, Mulheran Paul A, Johnston Karen, Sefcik Jan
CrystEngComm, pp. 1-15 (2019)
https://doi.org/10.1039/c8ce01829d
Critical role of tyrosine-20 in formation of gold nanoclusters within lysozyme : a molecular dynamics study
Russell Ben A, Kubiak-Ossowska Karina, Chen Yu, Mulheran Paul A
Physical Chemistry Chemical Physics Vol 21, pp. 4907-4911 (2019)
https://doi.org/10.1039/C8CP06374E
Rationalising drug delivery using nanoparticles : a combined simulation and immunology study of GnRH adsorbed to silica nanoparticles
Connell David J, Gebril Ayman, Khan Mohammad A H, Patwardhan Siddharth V , Kubiak-Ossowska Karina, Ferro Valerie A, Mulheran Paul A
Scientific Reports Vol 8 (2018)
https://doi.org/10.1038/s41598-018-35143-7
Distributional fixed-point equations for island nucleation in one dimension : the inverse problem
Krcelic Hrvojka, Grinfeld Michael, Mulheran Paul A
Physical Review E Vol 98 (2018)
https://doi.org/10.1103/PhysRevE.98.052801
Adsorption of fibronectin fragment on surfaces using fully atomistic molecular dynamics simulations
Liamas Evangelos, Kubiak-Ossowska Karina, Black Richard A, Thomas Owen RT, Zhang Zhenyu J, Mulheran Paul A
International Journal of Molecular Sciences Vol 19 (2018)
https://doi.org/10.3390/ijms19113321
Thinking outside the laboratory : analyses of antibody structure and dynamics within different solvent environments in molecular dynamics (MD) simulations
Al Qaraghuli Mohammed M, Kubiak-Ossowska Karina, Mulheran Paul A
Antibodies Vol 7 (2018)
https://doi.org/10.3390/antib7030021

more publications

Teaching

I currently teach the following classes:

  • CP306 IT skills including Mathcad for report writing and data analysis, and Aspen flow-sheeting software;
  • 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 Conceptual Design;
  • 18530 Project, including research projects within my group as well industrial and Erasmus placements.

I also have experience of teaching the following:

  • Fundamentals of energy and entropy;
  • Concepts in Physics;
  • Fractals and Chaos;
  • Quantum Mechanics;
  • Fourier Methods.

Research interests

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. Recent Strathclyde research collaborations include:

  • Modelling peptide interactions with nanoparticles, in collaboration with the experimental groups of Dr Siddharth Patwardhan in Chemical and Process Engineering and Dr. Val Ferro in SIPBS;
  • Modelling fibronectin interaction with material surfaces for bio-medical device applications, in collaboration with the experimental groups of Dr Zhenyu Zhang in Chemical and Process Engineering and Dr. Richard Black in the Department of Biomedical Engineering at Strathclyde;
  • Modelling fibril nucleation and growth in collaboration with the experimental groups of Prof. Jan Sefcik in Chemical and Process Engineering and Dr Olaf Rolinski in Physics;
  • Modelling gold nanoparticle nucleation, growth and interactions with proteins in collaboration with Dr Yu Chen in Physics;
  • Theoretical models for nucleation and growth processes at surfaces in collaboration with Dr Michael Grinfeld and Dr Wilson Lamb from the Department of Mathematics and Statistics.  

My external research collaborations include:

  • Dr Roger Bennett at the University of Reading who performs scanning probe microscopy experiments of the growth of nanostructures on titania and other oxides;
  • Dr Gavin Bell at the University of Warwick who performs high resolution electron microscopy of nanostructure growth on graphene;
  • Dr Michael Nolan at the Tyndall Institute, Cork, who uses electronic structure calculations to investigate the opto-electronic properties of surface nanostructures;
  • Dr Barbar Jachimska at the Jerzy Haber Institute, Cracow, part of the Polish Academy of Science, with whom we have an Erasmus+ agreement for the exchange of staff and PhD students to collaborate on theranostic systems.

Further details of my research can be found in my publications, a full list is available on: http://www.researcherid.com/rid/E-3999-2012

Professional activities

Carnegie Trust for Scotland RIG Selection Panel (Event)
Advisor
2/2/2018
CCP5 Annual General Meeting 2017
Organiser
11/9/2017
FluoroFest
Participant
24/4/2017
Interdisciplinary Surface Science Conference ISSC-21
Participant
10/4/2017
Institute of Physics Nanoscale Physics and Technology (External organisation)
Advisor
6/4/2017
PhD External Examiner, University of Warwick
Examiner
8/11/2016

more professional activities

Projects

Design of self-peptide adjuvant couples for enhanced immunogenicity
Mulheran, Paul (Principal Investigator) Ferro, Valerie (Co-investigator) Mullen, Alexander (Co-investigator)
01-Jan-2018 - 30-Jan-2022
Optimal conjugation routes for antibody-based point-of-care testing kits
Mulheran, Paul (Principal Investigator) Ferro, Valerie (Academic)
01-Jan-2017 - 31-Jan-2017
Impact Acceleration Account - University of Strathclyde 2017 / R170483-127
Mulheran, Paul (Principal Investigator)
01-Jan-2017 - 31-Jan-2020
Impact Acceleration Account - University of Strathclyde 2017 / R170483-100
Mulheran, Paul (Principal Investigator) Ferro, Valerie (Academic)
01-Jan-2017 - 31-Jan-2020
Polymorph control in PVDF thin films for sensor applications and composites
Johnston, Karen (Principal Investigator) Sefcik, Jan (CoI) Mulheran, Paul (CoI) Gleskova, Helena (CoI) Liggat, John (CoI) McKechnie, David (Researcher)
In this project we will develop a computational model to guide the design of polymer thin films for composite and flexible sensor applications.
01-Jan-2016 - 31-Jan-2017
KTP - Alconbury Weston
Price, Chris John (Principal Investigator) Mulheran, Paul (Co-investigator)
18-Jan-2016 - 01-Jan-2018

more projects

Address

Chemical and Process Engineering
James Weir Building

Location Map

View University of Strathclyde in a larger map