Dr Karen Johnston

Lecturer

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.

Expertise

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.

Publications

Influence of molecule-surface and molecule-molecule interactions on two-dimensional patterns formed by functionalised aromatic molecules: Fortuna Sara, Johnston Karen; Journal of Physical Chemistry C, (2018); http://dx.doi.org/10.1021/acs.jpcc.8b01432
Evaluation and optimisation of interface force fields for water on gold surfaces: Berg Andrej, Peter Christine, Johnston Karen; Journal of Chemical Theory and Computation, (2017); http://dx.doi.org/10.1021/acs.jctc.7b00612
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); http://dx.doi.org/10.1140/epjst/e2016-60133-8
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); http://dx.doi.org/10.1021/acsami.6b08426
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); http://dx.doi.org/10.1063/1.4944936
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); http://dx.doi.org/10.1016/j.susc.2015.09.017

more publications

Teaching

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: Host; 8/2016

more professional activities

Projects

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

Address

Chemical and Process Engineering
James Weir Building

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