Dr Karen Johnston

Senior Lecturer

Chemical and Process Engineering

Personal statement

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:

http://personal.strath.ac.uk/karen.johnston/

Expertise

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Area of Expertise

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.

Prize And Awards

Strathclyde Team Award

Recipient

2019

More prizes and awards

Qualifications

Member of the Institute of Physics

Fellow of the Higher Education Academy

Publications

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Publications

Investigation of vibrational changes due to adsorption of glycine on gold

Mohammadpour Mozhdeh, Johnston Karen

Computational and Theoretical Chemistry Vol 1227 (2023)

https://doi.org/10.1016/j.comptc.2023.114224

Filler-induced heterogeneous nucleation of polymer crystals investigated by molecular dynamics simulations

Wadkin-Snaith Dominic, Mulheran Paul, Johnston Karen

Polymer Vol 281 (2023)

https://doi.org/10.1016/j.polymer.2023.126113

Chitin and chitosan binding to the α-chitin crystal; a molecular dynamics study

Hudek Magdalena, Kubiak-Ossowska Karina, Johnston Karen, Ferro Valerie A, Mulheran Paul A

ACS Omega Vol 8, pp. 3470-3477 (2023)

https://doi.org/10.1021/acsomega.2c07495

Polyhydroxybutyrate : a review of experimental and simulation studies of the effect of fillers on crystallinity and mechanical properties

Majerczak Katarzyna, Wadkin-Snaith Dominic, Magueijo Vitor, Mulheran Paul, Liggat John, Johnston Karen

Polymer International Vol 71, pp. 1398-1408 (2022)

https://doi.org/10.1002/pi.6402

Multicomponent chiral quantification with Ultraviolet circular dichroism spectroscopy : ternary and quaternary phase diagrams of Levetiracetam

Charpentier Maxime D, Venkatramanan Raghunath, Rougeot Céline, Leyssens Tom, Johnston Karen, ter Horst Joop H

Molecular Pharmaceutics Vol 20, pp. 616-629 (2022)

https://doi.org/10.1021/acs.molpharmaceut.2c00825

Tuning interfacial concentration enhancement through dispersion interactions to facilitate heterogeneous nucleation

McKechnie David, Mulheran Paul A, Sefcik Jan, Johnston Karen

Journal of Physical Chemistry C Vol 126, pp. 16387-16400 (2022)

https://doi.org/10.1021/acs.jpcc.2c04410

More publications

Research

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Research Interests

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.