Projects per year
Academic / Professional qualifications
Member of the Institute of Physics
Fellow of the Higher Education Academy
My research focuses on (but is not limited to) soft-hard matter interfaces, including polymer composites and heterogeneous nucleation. I use multiscale simulations to provide insight into material properties and I enjoy collaborating closely with experimentalists. I am driven by curiosity and I am interested in a variety of systems, such as phase behaviour of soy milk coffee mixtures. For more information please visit my personal webpage:
My teaching philosophy is to provide the best learning environment by challenging students through providing questions related to everyday exampes, that develop student's understanding and problem solving skills.
I am the course organiser and lecturer for CP102 Introduction to Chemical Engineering: Fundamentals, Techniques and Tools, and I supervise CP407 design projects, 18350 MEng projects, and Distance Learning MSc projects.
Polymer composites are widely used in industry due to their strength, flexibility and light weight. Although generic properties of polymers at surfaces are well understood the interaction between a particular polymer and filler particle is not. The main challenge in simulating polymer-solid interfaces is the different length and time scales involved. This research bridges the gap between the micro- and mesoscale properties using a hierarchical multiscale approach. Density functional theory (DFT) calculations are used to obtain the detailed quantum interactions at the interface and this information is used to build surface potentials for atomistic and coarse-grained (CG) molecular dynamics simulations.
Expertise & Capabilities
- Density functional theory (DFT): electronic structure, adsorption and surface energies, vibrational frequencies etc.
- Molecular dynamics (MD) simulations: structure and dynamics of thin films, liquids, solutions, solids etc.
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):
Doctor of Philosophy, Queen's University Belfast
Award Date: 1 Jan 2003
Master in Science, Queen's University Belfast
Award Date: 1 Jan 1999
- Density functional theory; molecular dynamics
- Classical molecular dynamics simulations
- Multiscale modelling
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1/10/21 → 30/09/25
Project: Research - Studentship
Tuning interfacial concentration enhancement through dispersion interactions to facilitate heterogeneous nucleationMcKechnie, D., Mulheran, P. A., Sefcik, J. & Johnston, K., 16 Sep 2022, (E-pub ahead of print) In: Journal of Physical Chemistry C. 14 p.
Research output: Contribution to journal › Article › peer-reviewOpen AccessFile
Charpentier, M. D., Devogelaer, J-J., Tijink, A., Meekes, H., Tinnemans, P., Vlieg, E., de Gelder, R., Johnston, K. & ter Horst, J. H., 25 Aug 2022, (E-pub ahead of print) In: Crystal Growth and Design. 22, 9, p. 5511-5525 15 p.
Research output: Contribution to journal › Article › peer-reviewOpen AccessFile1 Downloads (Pure)
Data for: "Polyhydroxybutyrate: a review of experimental and simulation studies on the effect of fillers on crystallinity and mechanical properties"
Data for: "Tuning Interfacial Concentration Enhancement through Dispersion Interactions to Facilitate Heterogeneous Nucleation"