• United Kingdom

Accepting PhD Students

  • 836 Citations
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Personal profile

Academic / Professional qualifications

Member of the Institute of Physics

Fellow of the Higher Education Academy

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.  For more information please visit my personal webpage:


Teaching Interests

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.


Expertise & Capabilities

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. 

Education/Academic qualification

Doctor of Philosophy, Queen's University Belfast

Master in Science, Queen's University Belfast


  • Density functional theory; molecular dynamics
  • Polymers
  • Classical molecular dynamics simulations
  • Multiscale modelling
  • Interfaces
  • Surfaces
  • Adsorption
  • Ferroelectrics

Fingerprint Fingerprint is based on mining the text of the person's scientific documents to create an index of weighted terms, which defines the key subjects of each individual researcher.

Density functional theory Chemical Compounds
density functional theory Physics & Astronomy
Adsorption Chemical Compounds
adsorption Physics & Astronomy
Molecules Chemical Compounds
Polymers Chemical Compounds
Benzene Chemical Compounds
Gold Chemical Compounds

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Projects 2014 2020

Research Output 2002 2018

  • 836 Citations
  • 29 Article
  • 1 Literature review
Raman scattering
methyl alcohol


PVDF crystal structures

Pelizza, F. (Creator), University of Strathclyde, 20 May 2016


Activities 2013 2018

Multiscale modelling of surfaces and interfaces

Johnston, K. (Speaker)
14 May 2018

Activity: Invited talk

CCP5 AGM 2018

Johnston, K. (Participant)
10 Sep 201812 Sep 2018

Activity: Participation in conference