Dr Karl P Travis
BSc PhD CChem MRSC
Department of Materials Science and Engineering
Reader in Computational Physics and Nuclear Waste Disposal
+44 114 222 5483
Full contact details
Department of Materials Science and Engineering
Sir Robert Hadfield Building
Karl 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.
- Research interests
Alternative Disposal Concepts: Deep Borehole Disposal
Geological disposal of HLW and spent nuclear fuel (SNF) in very deep boreholes is a concept whose time has come. The alternative – disposal in a mined, engineered repository is beset with difficulties not least of which are the constraints placed upon the engineered barriers by the high thermal loading.
The deep borehole concept offers a potentially safer, faster and more cost-effective solution. The deep borehole research group at Sheffield (Travis and Gibb) is at the forefront of international efforts to develop this concept. We are currently working with Sandia National Labs on a program leading to the drilling of pilot borehole in the USA. Our work includes: developing sealing and support matrices, rock welding and deployment mechanisms, and employs a combination of experiment and continuum modelling (Finite differences and Smooth Particle Applied Mechanics).
Behaviour of Materials under extreme conditions
Our main focus here is on wasteform performance. The detrimental effects of self-irradiation (mostly alpha decay) of immobilised radionuclides include: swelling, amorphisation and crack formation in ceramics and de-vitrification in glasses. We use computational methods (mainly molecular dynamics and topological modelling) and statistical mechanics to examine the consequences of alpha recoil damage and understand the recovery pathways in these materials. Recent research is aimed at understanding why some materials have a greater resistance to radiation-induced amorphisation. The use of Smooth Particle Applied Mechanics in understanding how materials fail under mechanical and thermal loading is another area of interest.
Software Packages certainly have a role to play in the Materials Science and Engineering community, but new research often requires new methods of simulation that are not supported by off-the-shelf codes. Developing new simulation methods and codes is a key area of interest for this research group.
Previous research in this area includes the development of configurational thermostats and barostats for molecular simulation and a method which allows an unambiguous determination of the role played by intramolecular flexibility on transport properties of liquids. Recent work in collaboration with Bill and Carol Hoover has led to a new algorithm for simulating Joule-Thomson expansion of gases.
- Thermodynamic properties of the 3D Lennard-Jones/spline model. Molecular Physics, 117(23-24), 3754-3769.
- Dissipative Particle Dynamics via Molecular Dynamics. Computational Methods in Science and Technology, 3, 265-279. View this article in WRRO
- New Order-Parameter-Based Method for Characterizing Radiation Damage in Amorphous Materials. Langmuir, 33(42), 11825-11833. View this article in WRRO
- Lessons Learned from the Development of Cementitious Grouts for Deep Borehole Disposal Applications. Journal of Materials in Civil Engineering, 29(10). View this article in WRRO
- Inorganic anions as retarders for deep borehole disposal grouts. Advances in Cement Research. View this article in WRRO
- A new method for the generation of realistic atomistic models of siliceous MCM-41. Microporous and Mesoporous Materials, 228, 215-223. View this article in WRRO
- The effect of organic retarders on grout thickening and setting during deep borehole disposal of high-level radioactive waste. Progress in Nuclear Energy, 90, 19-26. View this article in WRRO
- Role of microstructure and surface defects on the dissolution kinetics of CeO2, a UO2 fuel analogue.. ACS Applied Materials and Interfaces, 8(16), 10562-10571. View this article in WRRO
- Deep Borehole Disposal Research: What have we learned from numerical modeling and what can we learn?. MRS Proceedings, 1744, 193-203.
- Order parameter and connectivity topology analysis of crystalline ceramics for nuclear waste immobilization. Journal of Physics: Condensed Matter, 26(48), 485011-485011. View this article in WRRO
- The Development of a Classical Force Field To Determine the Selectivity of an Aqueous Fe3+–EDA Complex for TcO4– and SO42–. Journal of Chemical Theory and Computation, 10(8), 3345-3353.
- Deep borehole disposal of nuclear waste: engineering challenges. Proceedings of the Institution of Civil Engineers - Energy, 167(2), 47-66.
- Multiscale modelling of material failure using particles. MOLECULAR SIMULATION, 40(1-3), 141-153.
- Effect of plutonium doping on radiation damage in zirconolite: A computer simulation study. Journal of Nuclear Materials, 444(1-3), 220-228. View this article in WRRO
- Shock-wave compression and Joule-Thomson Expansion. Physical Review Letters, 112(14).
- Understanding the radiation-induced amorphization of zirconolite using molecular dynamics and connectivity topology analysis. Philosophical Magazine, 93(4), 328-355.
- The effect of uranium oxide additions on the structure of alkali borosilicate glasses. Journal of Non-Crystalline Solids, 378, 282-289.
- Site-bond modelling of porous quasi-brittle media. Mineralogical Magazine, 76(8), 2969-2974.
- Deep borehole disposal of higher burn up spent nuclear fuels. Mineralogical Magazine, 76(8), 3003-3017.
- Computer simulation of the role of torsional flexibility on mass and momentum transport for a series of linear alkanes.. J Chem Phys, 137(6), 064116.
- Modelling deep borehole disposal of higher burn-up spent nuclear fuels. Materials Research Society Symposium Proceedings, 1475, 391-396.
- Topological connectivity analysis of accumulated radiation damage from multiple molecular dynamics recoil cascades. Materials Research Society Symposium Proceedings, 1475, 577-582.
- Novel potentials for modelling defect formation and oxygen vacancy migration in Gd
2Ti 2O 7and Gd 2Zr 2O 7pyrochlores. Journal of Materials Chemistry, 22(11), 4675-4680.
- Predicting the preference for charge compensation in silicate glasses. PHYS CHEM GLASSES-B, 52(2), 64-67.
- Composition-structure relationships in simplified nuclear waste glasses: 1. Mixed alkali borosilicate glasses. Journal of the American Ceramic Society, 94(1), 151-159.
- Composition-structure relationships in simplified nuclear waste glasses: 1. Mixed alkali borosilicate glasses. Journal of the American Ceramic Society, 94(1), 137-144.
- Composition-structure relationships in simplified nuclear waste glasses: 2. the effect of ZrO2 additions. Journal of the American Ceramic Society, 94(1), 151-159.
- The structural role of Zr within alkali borosilicate glasses for nuclear waste immobilisation. Journal of Non-Crystalline Solids, 357(7), 1647-1656.
- Composition-structure relationships in simplified nuclear waste glasses: 1. Mixed alkali borosilicate glasses. Journal of the American Ceramic Society, 94(1), 92-100.
- The structural role of Zr within alkali borosilicate glasses for nuclear waste immobilisation. Journal of Non-Crystalline Solids.
- Composition-structure relationships in simplified nuclear waste glasses: 2. the effect of ZrO2 additions. Journal of the American Ceramic Society, 94(1), 78-85.
- Dynamic simulations of colloids by core-modified dissipative particle dynamics.. J Chem Phys, 132(12), 124906.
- Looking down the bore. Nuclear Engineering International, 55(667), 21-22.
- The effect of confinement and wall structure on the kinetics of isomerisation of n-butane. MOL SIMULAT, 35(1-2), 172-185.
- A model for heat flow in deep borehole disposals of high-level nuclear waste. J GEOPHYS RES-SOL EA, 113(B5).
- High-density support matrices: Key to the deep borehole disposal of spent nuclear fuel. J NUCL MATER, 374(3), 370-377. View this article in WRRO
- Configurational temperature control for atomic and molecular systems.. J Chem Phys, 128(1), 014111. View this article in WRRO
- Parameterization of the nonlocal viscosity kernel for an atomic fluid. PHYS REV E, 76(4).
- New parametrization method for dissipative particle dynamics.. J Chem Phys, 127(1), 014109. View this article in WRRO
- Very deep geological disposal of high level radioactive waste: A numerical modelling study. AIChE Annual Meeting, Conference Proceedings.
- Effect of solvation and confinement on the trans-gauche isomerization reaction in n-butane.. J Chem Phys, 125(16), 164501.
- Thermodynamic and mechanical properties of amine-cured epoxy resins using group interaction modelling. J MATER SCI, 41(20), 6631-6638.
- Configurational constant pressure molecular dynamics.. J Chem Phys, 124(10), 104102.
- Multi-scale simulation of soft material flow. American Society of Mechanical Engineers, Pressure Vessels and Piping Division (Publication) PVP, 2006.
- Modelling temperature distribution around very deep borehole disposals of HLW. Proceedings of the 11th International High Level Radioactive Waste Management Conference, IHLRWM, 2006, 415-421.
- A configurational temperature Nosé-Hoover thermostat.. J Chem Phys, 123(13), 134101.
- A molecular dynamics study of nitric oxide in water: Diffusion and structure. J CHEM PHYS, 123(5).
- Viscosity of confined inhomogeneous nonequilibrium fluids (vol 121,pg 10778, 2004). J CHEM PHYS, 122(21).
- Viscosity of confined inhomogeneous nonequilibrium fluids. J CHEM PHYS, 121(21), 10778-10786.
- Computer simulation investigation of diffusion selectivity in graphite slit pores. Molecular Physics, 100(14), 2317-2329.
- Computer Simulation of Isothermal Mass Transport in Graphite Slit Pores. Molecular Simulation, 27(5-6), 405-439.
- A comparative simulation study of the adsorption of nitrogen and methane in siliceous heulandite and chabazite. Microporous and Mesoporous Materials, 48(1-3), 203-209.
- Molecular Simulation of Transport in a Single Micropore, 257-296.
- Combined Diffusive and Viscous Transport of Methane in a Carbon Slit Pore. Molecular Simulation, 25(3-4), 209-227.
- Poiseuille flow of Lennard-Jones fluids in narrow slit pores. The Journal of Chemical Physics, 112(4), 1984-1994.
- On the wavevector dependent shear viscosity of a simple fluid. Molecular Physics, 97(3), 415-422.
- Transport Diffusion of Oxygen−Nitrogen Mixtures in Graphite Pores: A Nonequilibrium Molecular Dynamics (NEMD) Study†. Langmuir, 15(18), 6050-6059.
- Strain rate dependent properties of a simple fluid. Molecular Physics, 95(2), 195-202.
- Poiseuille flow of molecular fluids. Physica A: Statistical Mechanics and its Applications, 240(1-2), 315-327.
- On the Rheology ofn-Eicosane. Molecular Simulation, 17(3), 157-164.
- A technique for the calculation of mass, energy, and momentum densities at planes in molecular dynamics simulations. The Journal of Chemical Physics, 104(23), 9651-9653.
- Computer simulation algorithms for molecules undergoing planar Couette flow: A nonequilibrium molecular dynamics study. The Journal of Chemical Physics, 103(3), 1109-1118.
- A molecular dynamics study of the coupling of torsional motions to self‐diffusion in liquid n‐hexane. The Journal of Chemical Physics, 102(5), 2174-2180.
- Thermostats for molecular fluids undergoing shear flow: Application to liquid chlorine. The Journal of Chemical Physics, 103(24), 10638-10651.
- A direct method of determining the coupling between internal molecular motions and transport properties: Application to liquid n‐butane. The Journal of Chemical Physics, 98(2), 1524-1530.
- The State of the Science and Technology in Deep Borehole Disposal of Nuclear Waste. Energies, 13(4), 833-833.
- Multiple cascade radiation damage simulations of pyrochlore. Molecular Simulation, 1-11.
- A Review of Potential Cementing Systems for Sealing and Support Matrices in Deep Borehole Disposal of Radioactive Waste. Energies, 12(12), 2393-2393.
- Deep Borehole Disposal Safety Case. Energies, 12(11), 2141-2141.
- Departure from Navier-Stokes hydrodynamics in confined liquids. Physical Review E, 55(4), 4288-4295.
- Molecular spin in a fluid undergoing Poiseuille flow. Physical Review E, 55(2), 1566-1572.
Conference proceedings papers
- Deep borehole disposal grouts – are inorganic retarders appropriate?. Advances in Cement Research, Vol. 30(8) (pp 325-336)
- Deep Borehole Disposal Research at the University of Sheffield. Proceedings of the Workshop “Final Disposal in Deep Boreholes Using Multiple Geological Barriers: Digging Deeper for Safety” (pp 175-175). Berlin, Germany
- Sealing deep borehole disposals of radioactive waste by "rock welding". 15th International High-Level Radioactive Waste Management Conference 2015, IHLRWM 2015 (pp 401-406)
- Selective Ordering of Pertechnetate at the Interface between Amorphous Silica and Water: a Poisson Boltzmann Treatment. MRS Proceedings, Vol. 1744 (pp 53-58)
- Cementitious grouts for disposal of nuclear wasteforms in deep boreholes. 15th International High-Level Radioactive Waste Management Conference 2015, IHLRWM 2015 (pp 394-400)
- Deep geological boreholes : A suitable disposal route for the hanford Cs/Sr capsules?. 15th International High-Level Radioactive Waste Management Conference 2015, IHLRWM 2015 (pp 115-121)
- Characteristics of Cementitious Paste for use in Deep Borehole Disposal of Spent Fuel and High Level Wasteforms. MRS Proceedings, Vol. 1744 (pp 205-210)
- Deep borehole disposal research: What have we learned from numerical modeling and what can we learn?. Materials Research Society Symposium Proceedings, Vol. 1744 (pp 193-203)
- Modeling temperature distribution around very deep borehole disposals of HLW. NUCLEAR TECHNOLOGY, Vol. 163(1) (pp 62-73)
- A model for predicting the temperature distribution around radioactive waste containers in very deep geological boreholes. SCIENTIFIC BASIS FOR NUCLEAR WASTE MANAGEMENT XXXI, Vol. 1107 (pp 83-90)
- Thermodynamic parameters of bonds in glassy materials from viscosity - temperature relationships. JOURNAL OF PHYSICS-CONDENSED MATTER, Vol. 19(41) View this article in WRRO
- Configurational temperature and pressure molecular dynamics: review of current methodology and applications to the shear flow of a simple fluid. MOLECULAR PHYSICS, Vol. 104(22-24) (pp 3735-3749)
- Professional activities
- Member of the Royal Society of Chemistry Statistical Mechanics and Thermodynamics Group (2011 – present)
- EPSRC Peer Review College Member
- Co-organiser of Joint CCP5-RSC Workshop: Advances in Theory and Simulation of non-equilibrium Systems, Imperial College, London (2013).
- Co-organiser of inaugural “ NEMD School” to be held annually, starting 2014 at Imperial College London.