Pollutant Speciation and Remediation in the Environment Using Atomistic Simulations

  • Leyorla Ohene-Yeboah

Student thesis: Doctoral ThesisPhD


The aim of this work is to build on the foundations of our understanding of how hazardous
compounds interact with the environment by applying atomistic simulation
methods to determine the physiochemical factors controlling the distribution of pollutants
and their metabolites in aqueous and terrestrial environments and then applying
this to identifying sustainable ways of controlling their transport.
Date of Award13 Dec 2021
Original languageEnglish
Awarding Institution
  • University of Bath
SupervisorSteve Parker (Supervisor), Jannis Wenk (Supervisor) & Barbara Kasprzyk-Hordern (Supervisor)


  • computational chemistry
  • DFT
  • Molecular Dynamics
  • free energy
  • Adsorption
  • Pollutants
  • Emerging contaminants

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