Dr Karen Johnston


Chemical and Process Engineering

Personal statement

I joined the Department of Chemical and Process Engineering as a Lecturer in August 2013.  I am interested in a wide range of materials, particularly those with soft-hard matter interfaces, and I use multiscale simulations to understand their properties.  


Has expertise in:

    I build multiscale simulations using the following techniques:

    • Density functional theory (DFT) gives information about electronic structure, adsorption and surface energies, etc. and is particularly useful for periodic systems e.g. crystals although it can now be used for more complex systems.
    • Molecular dynamics gives structural information, including spatially resolved densities, polymer and protein structures, and dynamic information such as diffusion, etc. 
    • Monte Carlo techniques can be used for self-assembly or adsorption. 


A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases
Pelizza F., Smith B., Johnston K.
European Physical Journal: Special Topics Vol 225, pp. 1733-1742, (2016)
Interplay between vacuum-grown monolayers of alkyl phosphonic acids and the performance of organic transistors based on dinaphtho[2,3-b:2′,3′-f]thieno[3,2-b]thiophene
Hannah Stuart, Cardona Javier, Lamprou Dimitrios A., Sutta Pavol , Baran Peter, Al Ruzaiqi Afra, Johnston Karen, Gleskova Helena
ACS Applied Materials and Interfaces Vol 8, pp. 25405-25414, (2016)
Phase behaviour of self-assembled monolayers controlled by tuning physisorbed and chemisorbed states : a lattice-model view
Fortuna Sara, Cheung David, Johnston Karen
Journal of Chemical Physics Vol 144, (2016)
Adsorption of polyiodobenzene molecules on the Pt(111) surface using van der Waals density functional theory
Johnston Karen, Pekoz Rengin, Donadio Davide
Surface Science Vol 644, pp. 113-121, (2016)
Tuning the adsorption of aromatic molecules on platinum via halogenation
Pekoz Rengin, Johnston Karen, Donadio Davide
Journal of Physical Chemistry C Vol 118, pp. 6235–6241, (2014)
http://dx.doi.org/ 10.1021/jp411422x
A van der Waals density functional study of the adsorption of ethanol on the α-alumina (0001) surface
Johnston Karen
Surface Science Vol 621, pp. 16-22, (2014)

more publications


CP102 Introduction to Chemical Engineering: Fundamentals, Techniques and Tools
This course consists of 4 components:

  • Introduction to chemical engineering (semester 1)
  • IT techniques (semester 1)
  • Energy fundamentals (semester 2)
  • Frontiers of Chemical Engineering project (semester 2)

Supervisor for CP407 conceptual design projects

Academic supervisor for 18350 MEng projects

Academic supervisor for Distance Learning MSc project


Research interests

HYBRID MATERIALS: Hard-Soft Matter Interfaces

Organic-inorganic 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 specific materials 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.


Professional activities

Francesca Laitano

more professional activities


BP funded summer project
Johnston, Karen (Principal Investigator)
BP sponsored summer project for Bruce Gibson
Period 01-Jul-2016 - 31-Aug-2016
CCP5 funded summer project
Johnston, Karen (Principal Investigator)
CCP5 funded vacation bursary for Jordan Cree
Period 01-Jun-2017 - 31-Jul-2017
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.
Period 01-Oct-2016 - 31-Mar-2017
Phase behaviour of a complex multicomponent system
Johnston, Karen (Principal Investigator) Sefcik, Jan (Co-investigator)
Experiments to determine the phase behaviour of coffee-soya milk mixtures for different concentrations and temperatures. Summer project with BP sponsored stipend.
Period 06-Jun-2016 - 05-Aug-2016
Competitive adsorption in clean air applications
Johnston, Karen (Principal Investigator) Fletcher, Ashleigh (Academic) Rapp, Paul (Post Grad Student)
Period 01-Oct-2014
Multiscale modelling of hybrid materials: ferroelectric polymer thin films
Johnston, Karen (Principal Investigator) Pelizza, Francesco (Post Grad Student)
Period 01-Oct-2014

more projects


Chemical and Process Engineering
James Weir Building

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