PhD topics in Molecular Simulation
Centre for Molecular Simulation (CMS)
| Project title: | Flow Enhancement in Carbon Nanotubes: Accurate Predictions of Slip for Highly Confined Fluids |
| Supervisor: | Professor Billy Todd, Centre for Molecular Simulation |
Description: |
Carbon nanotubes (CNTs) are considered as next-generation membranes for water desalination, purification, gas separation and nano-filtration. Their structural, chemical and electrical properties mean they could be used in medical devices such as nano-pipettes, DNA translocators, molecular transport gates and drug delivery agents. Recent studies suggest significant flow enhancement inside CNTs, but no molecular theory exists for predicting this. This limitation is considered a major obstacle to overcome before nanodevices become a commercial reality. The aim of this project is to develop the first molecular theory to accurately predict flow enhancement in CNTs. Our theory will be validated against molecular dynamics simulations of water flowing inside CNTs. |
| Project title: | Nonequilibrium molecular dynamics simulations of mixed flows |
| Supervisor: | Professor Billy Todd, Centre for Molecular Simulation |
Description: |
To date, nonequilibrium molecular dynamics (NEMD) simulations have concentrated almost exclusively on planar shear flow, but for homogeneous and inhomogeneous flow fields. Only recently has this been extended to include planar elongational flow, by applying the so-called Kraynik-Reinelt periodic boundary conditions [1]. In this proposal, we aim to combine both flow fields into a single homogeneous NEMD algorithm. The standard Lees-Edwards periodic boundary conditions for planar shear flow will be combined with the K-R boundary conditions adapted for NEMD simulations by Todd and Daivis [1,2]. We will thus for the first time be able to consider the more realistic situation of a fluid whose flow fields are not "ideal", and can investigate the rheology of complex fluid flows at the microscopic level. References: [1] Nonequilibrium molecular dynamics simulations of planar elongational flow with spatially and temporally periodic boundary conditions. B.D. Todd and P.J. Daivis. Physical Review Letters 81 (5) 1118-1121 (1998). |
| Project title: | Computational biochemistry and biophysics, molecular spectral simulations and chemical physics |
| Supervisor: | Professor Feng Wang, Centre for Molecular Simulation (CMS) |
Description: |
Projects in Prof. F. Wang’s research group lie in inter-disciplinary areas including biochemistry and biophysics (bioinformatics), computational chemistry, molecular physics, molecular spectroscopy and computer simulation through world class international collaboration. Research students, both postgraduates and undergraduates, are learning research and research methods through doing research. Students have been offered with opportunities to interact with world class visiting scientists, to participate international and local conferences and to publish their research findings. |