Thermodynamics of Industrially Relevant Systems: Method Development and Applications

Research output: ThesisDissertation (TU Delft)

203 Downloads (Pure)


Improving and developing simulation techniques are key to obtaining higher efficiency and accuracy in molecular simulations of dense liquid systems. The methodology development introduced in this thesis is relevant both for academia and industrial applications. In this thesis, the methods developments/improvements for molecular simulations are introduced followed by applications for realistic systems and systems of industrial relevance....
Original languageEnglish
QualificationDoctor of Philosophy
Awarding Institution
  • Delft University of Technology
  • Vlugt, T.J.H., Supervisor
  • Dubbeldam, David, Supervisor
Award date16 Apr 2020
Print ISBNs978-94-6366-259-8
Publication statusPublished - 2020


  • Statistical thermodynamics
  • Molecular simulations
  • Chemical equilibrium
  • Free energy calculations
  • (Partial) molar properties
  • Hydrogen
  • Formic acid
  • Ammonia
  • Water
  • Methanol


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