Transport Properties of Fluids: Methodology and Force Field Improvement using Molecular Dynamics Simulations

Seyed Hossein Jamali

Research output: ThesisDissertation (TU Delft)

59 Downloads (Pure)

Abstract

Knowledge on transport properties of fluids is of great interest for process
and product design development in the chemical, food, pharmaceutical, and
biotechnological industry. In the past few decades, molecular simulation has
become a powerful tool to calculate these properties. In this context, Molecular
Dynamics (MD) is important for the calculation of transport properties of
complex systems, where currently available models are not valid, or at extreme
conditions at which performing an experiment is dangerous or not feasible. MD
simulations provide detailed information about the dynamics of the system at
the molecular level. In this thesis, the aim is to investigate the computation of
transport properties using force field-based MD simulations.
Original languageEnglish
QualificationDoctor of Philosophy
Awarding Institution
  • Delft University of Technology
Supervisors/Advisors
  • Vlugt, T.J.H., Supervisor
  • Moultos, O., Advisor
Award date16 Apr 2020
Print ISBNs978-94-6366-256-7
DOIs
Publication statusPublished - 2020

Keywords

  • molecular simulation
  • molecular dynamics
  • transport properties
  • finite-size effects
  • force field

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