Dr Karl P Travis
BSc PhD CChem MRSC
Senior Lecturer in Modelling Materials
Department of Materials Science and Engineering
Sir Robert Hadfield Building
Mappin Street, Sheffield, S1 3JD
Telephone: +44 (0) 114 222 5483
Fax: +44 (0) 114 222 5943
Joined the Department in 2003 from the University of Bradford, where he was the A. H. Marks Lecturer in Physical Chemistry 2000-2. Before that he undertook postdoctoral appointments at Imperial College (with Dr David Nicholson), North Carolina State and Cornell Universities (with Prof Keith Gubbins) and the Australian National University (with Prof Denis Evans). He obtained both his PhD and BSc in Chemistry from UMIST, where he also won the Reynolds Prize, UMIST´s premier undergraduate prize.
Our research interests involve the application of theory and simulation to challenging problems in Materials Science and Engineering in which length scales can vary from atomic to the continuum. To address the challenge of a multitude of scales we employ a wide range of techniques including: Metropolis Monte Carlo, Molecular Dynamics, Non-equilibrium Molecular Dynamics, Reverse Monte Carlo, Genetic Algorithms, Dissipative Particle Dynamics, Finite Differences and Group Interaction Modelling. Problems tackled range from academic (simulation methodology and statistical mechanics) through to highly applied (radiation damage in ceramics and engineering heat flow calculations). The statistical mechanics of fluids is a particular specialism of this group.
The focus of current work is directed towards solving problems related to nuclear waste management. In the near future we will be employing smooth particle and Finite Element methods to problems involving material failure. KPT´s own personal interests now span large components of Mathematics, Physics and Chemistry.
- Modelling heat flow around containers of high level radioactive waste stored in deep geological boreholes.
- Modelling radiation damage in plutonium containing ceramic wasteforms.
- Development of thermostats and barostats for use in non-equilibrium molecular dynamics.
- Development of Dissipative Particle Dynamics (DPD) as a tool for studying complex fluids.
- Properties of nano-confined fluids.
- Generalised hydrodynamics.
- Modelling glass structure and viscosity.
Professional activities and recognition
- Member of the CCP5 Summer School Working Group.
- EPSRC Peer Review College Member
- Gibb, F. G. F., K. P. Travis, N. A. McTaggart, and D. Burley (2008), 'A model for heat flow in deep borehole disposals of high-level nuclear waste', J. Geophys. Res., 113, B05201, doi:10.1029/2007JB005081
- K. P. Travis, M. Bankhead, K. Good and S. L. Owens, ‘New parametrization method for dissipative particle dynamics’, Journal of Chemical Physics, 127 (2007) 014109-1 to 12.
- M. Ojovan, K. P. Travis, and R. Hand, ‘Thermodynamic parameters of bonds in glassy materials from viscosity-temperature relationships’, Journal of Physics: Condensed Matter, 19 (2007) 415107.
- K. P. Travis, Debra J. Searles, ‘Effect of solvation and confinement on the trans-gauche isomerization reaction in n-butane’, Journal of Chemical Physics, 125 (2006) 164501.
- C. Braga and K. P. Travis, ‘Configurational constant pressure molecular dynamics’, Journal of Chemical Physics, 124 (2006) 104102.
- C. Braga and K. P. Travis, ‘A configurational temperature Nosé-Hoover thermostat’, Journal of Chemical Physics, 123 (2005) 134101.
Henry Foxhall (PDRA)
Michal Rusin (PDRA) (CPE ) (Rile Ristic)
James Miller (PhD student)
Igor Stepanov (PhD student)