CURRICULUM VITAE

DONALD MKHONTO
Post-Doctoral Research Associate, Department of Geology and Geophysics, Madison, WI 53706.
e-mail: makhonto@geology.wisc.edu. Phone: (608) 261-1523. Fax: (608) 262-0693.
Nationality: South African
Education
2002-2004 PhD, University of Limpopo, Materials Modelling Center (MMC), Department of
Physics. South Africa. Advisor: Prof. Ngoepe P.E.: Computer Simulation Study of Apatte
Mineral Surfaces and Interfaces with Silicates .
1998-2001 M.Sc. (cum laude), University of Limpopo-MMC, South Africa, Advisor: Prof. Ngoepe P.E.:
Computer Simulation of Ilmenite Systems.
1997
B.Sc.(hons) (Physics), University of Limpopo, South Africa,
1994-1996 B.Sc. (Physics & Applied Mathematics), University of Limpopo, South Africa.
Other Courses and advanced courses attended
1. IRIX (UNIX operating systems), Silicon Graphics, Sandton Johannesburg, South Africa, July 1997
2. Workshop on Density Functional Theory (DFT) at the Royal Institution of Great Britain, London, May 2002.
3. NATO Advanced Study Institute on Computational Materials Science, Il Ciocco Conference Centre, Lucca Italy,
September 2001.
Professional Experience
2006/10-present: Postdoctoral Research Associate, Advisor: Prof. N. Sahai., Department of
Geology and Geophysics, University of Wisconsin, Madison. USA., Computational studies of
biominerals:
Understanding the role of speific peptides in modulation and crystal growth mechanism of bone-mineral.
2005/04-2006/09 Researcher Materials Science and Manufacture Division, Council for Scientific
and Industrial Research, Pretoria South Africa.
2005/04-2006/03 Royal Scosiety International Fellow- Postdoctoral position, Advisor: Dr. N.H. Deleeuw,
Computaional studies of apatite mineral surfaces and organic acids, Apatatie interfaces with rutile and
anatase. Birkbeck College university of London-UK
2003/06-2004/12 Systems administrator for the Materials Modelling Center at University of Limpopo
2003/01-2004/12 Physics Lecturer, (first year properties of matter, electrostatics and electricity and
third year Quantum mechanics), University of Limpopo South Africa.
2000
Physics lecturer for University foundation year level, University of Limpopo
Student Assistantship
1999
Lab assistant for Physics third year practicals, University of Limpopo
1997 and 1998 Lab assistant for Optics second year practicals, University of Limpopo
1997
Student assistant for Physics firstt year tutorials, University of Limpopo
1996
Student assistant for Applied Maths first year tutorials, University of Limpopo.
1998-2004
Introducing Honors and Masters students at the Materials Modeling Center to UNIX
and to some of the simulation codes (including CASTEP, CRYSTAL, METADISE
and GULP) used for the research work at UL-MMC during my MSc and PhD studies.
served as minutes secretary for the Materials Modeling Centers internal meetings 1998-2000.
Awards and Research Grants
[1]
Debeers Diamond Research Laboratories Award for best PhD student presentation, 2002
[2]
South Africa International Fellowship, Royal Society UK, 04/2005-03/2006, Computational studies of
apatite mineral surfaces for bone application. 20 000.

Research Interests: Computational studies of oxide minerals and biomineral surfaces, and their interaction with
organic molecules; bone mineral (hydroxyapatite) nucleation on ceramic implant models; studies of oxide minerals at
electronic structure level.
Computational codes/methods of my application experience
METADISE/ PARAPOCS, GULP (Atomistic simulation codes, based on classical mechanics interatomic
potentials)
CASTEP, CRYSTAL (Electronic structure calculation codes based on ab initio quantum mechanics)
DL_POLY, FORCITE (Molecular Dynamics simulation codes, based on atomistic/ molecular modeling
techniques)

Research experience/ Track record

My previous track record in research involved first the computer simulation of ilmenite systems from first
principles calculations, which was the subject of my MSc. project and dissertation. In this work we successfully
employed the hybrid-exchange density functional to determine the ground-state and charge-transfer excitation
in ilmenite (FeTiO3) and hematite (Fe2O3) by a strong coupling of the geometry with charge, orbital, and spin
degrees of freedom. We also found a qualitatively correct description of the ground-state electronic structure,
which is very sensitive to the treatment of electronic exchange and correlation [5]. Funded by the National
Research Foundation in South Africa (NRF) and the Royal Society (RS) in the UK, this research was mainly
executed at the University of the North (now University of Limpopo) in South Africa, under supervision of
Professor Phuti Ngoepe, but in collaboration with Professor Nic Harrison at Daresbury laboratories in the UK,
where I worked during two extended research visits.
My PhD research was again a collaborative project, this time between the University of Limpopo and Dr
Nora de Leeuw, now at University College London. During my PhD, I have derived an interatomic potential
model for fluorapatite Ca10(PO4)6F2, fitted to structure, elastic constants and vibrational frequencies of the
phosphate groups, which is compatible with existing potential models for calcite and fluorite minerals, which
co-exist with fluorapatite in the geological environment. I then employed computational techniques to
investigate the effect of water on the surface structure and morphology of the complex fluorapatite material
[1,3] using the simulation codes PARAPOCS, GULP and METADISE. Following on from that work, I further
showed how the strength of adhesion between thin films of apatite material and ceramic silica surfaces is
crucially dependent upon both the orientation of the film relative to the substrate and the nature of the silica
surface [2,4]. Further work showed that the structure, configuration and orientation of the substrate becomes
irrelevant once the surface species have been hydrated, when the adhesion energies vary little with film
thickness, leading to rapid film growth once the initial layer has been deposited [6].
During my first post doctoral studies at Birkbeck College University of London, joint with the CSIR in
South Africa, we have managed to verify the potentials we derived for adsorption of organic molecules on the
surfaces of fluorapatite. The results are important in the design of organic molecules that can be used in
flotation processes for mineral separation [7]. We further studied the effect of silanol groups on silica surfaces
during interface with fluorapatite [9] where we showed that less percentage of OH on the surface can lead to
stronger adhesion between the two minerals. We further did some work on adsorption of citric acid on surfaces
of hydroxyapatite [8] in which we managed to show that the citric acid will inhibit growth on all other surfaces
but (001). These findings are important in a wide number of applications, from basic geological research on
intergrowth of phosphate and silicate rock minerals to the thin film technologies. I joined the CSIR full time

at the Materials Science and Manufacturing division, (2006/04 09) as a researcher with a post
doctoral title. My duties were to establish a modeling footing in bioceramics and polymers to
supplement the long started and ongoing experimental work in the company.
I joined University of Wisconsin-Madison in 2006/10 as a Post Doctoral Research Associate,
working with Prof Nita Sahai in the Department of Geology and Geophysics. We are currently working
on developing inter-atomic potentials/ force fields for studies of oxide minerals and biological
materials (Hydroxyapatite) surface interaction with organic molecules (amino acids and peptides).
Interatomic potential methods are employed in both static lattice energy minimization and Molecular
2

dynamics simulation techniques. I also interact and assist grad students in their modeling projects
within Prof. Sahais group.
Publications
[1] D. Mkhonto and N.H. de Leeuw, A computer modelling study of the effect of water on the
surface structure and morphology of fluorapatite: introducing a Ca10(PO4)6F2 potential model. J.
Mater. Chem,.12, 2633, 2002.
[2] N.H. de Leeuw, D. Mkhonto, and C. R. A. Catlow, A Computer Modeling Study of the
Adhesion of Apatite Thin Films on Silicate Surfaces. J. Phys. Chem. B, 107, 1, 2003.
[3] N.H. de Leeuw, T.G. Cooper, C.J. Nelson, D. Mkhonto, P.E. Ngoepe, Computer simulation of
surfaces of metals and metal-oxide materials, Computational Materials Science, R. Catlow and E.
Kotomin (eds.), NATO ASI series, IOS Press, Amsterdam, 187, 218, 2003
[4] N.H. de Leeuw and D. Mkhonto, Computer Simulation Study of the Effect of Surface PreRelaxation on the Adhesion of Apatite Thin Films to the (0001) Surface of alpha-Quartz., Chem.
Mater. 15, 1567, 2003
[5] N.C. Wilson, J. Muscat, D. Mkhonto, P. E. Ngoepe, and N. M. Harrison, Structure and
Properties of Ilmenite from first Principles., Phys. Rev. B 71, 075202, 2005
[6] N.H. de Leeuw and D Mkhonto, The effect of the nature of silica substrate surfaces on the
adhesion of apatite thin films, J. Mater. Chem. 15, 3272, 2005
[7] D. Mkhonto, N.E. Ngoepe, T.G. Cooper, N.H. de Leeuw, A computer modelling study of the
sorption of organic surfactants at fluorapatite surfaces, Phys. Chem. Min., 33, (5), 314-331.
[8] M.R.T. Filgueirasa, D. Mkhonto, N.H. de Leeuw, Computer simulations of the adsorption of citric acid at
hydroxyapatite surfaces, Journal of Crystal Growth 294 (2006), 6068
[9] D. Mkhonto, N. H. de Leeuw, The effect of surface silanol groups on the deposition of apatite onto
silica surfaces: a computer simulation study., J. Mater. Sci.: Mater. Med. 19 (2008), 203216
Selected Conference Presentations
[1] D. Mkhonto, et al, First principle studies of pressure on MgTiO3", Presented at the 3rd FRD/Royal Society
(UK) Materials Modelling Meeting (MMM), 8-9 March 1999, held at the University of the North, Sovenga.
[2] D. Mkhonto and P.E. Ngoepe, "Computer modelling studies of ilminite-like structures MeTiO3 (Me: Mg,
Zn, Mn)", Presented at the 4th NRF/Royal Society (UK) Materials Modelling Meeting (MMM), 11-12 April
2000, held at the University of the North, Sovenga.
[3] D. Mkhonto and P.E. Ngoepe and N.H. Harrison, "First principle studies of ilmenite structures (MeTiO3,
Me=Fe, Mg, Mn, Zn)" Presented at the South African Institute of Physics (SAIP) 45th Annual Conference, 4-7
July 2000, held at the Rand Afrikaans University, Johannesburg.
[4] D. Mkhonto and P.E. Ngoepe, "Comparison of ilmenite like structures on apressure effects using ab-initio
methods", Presented at the Materials Modelling Meeting (MMM), 8-9 March 2001, held at the University of the
North, Sovenga.
[5] D. Mkhonto, N.M. Harrison and P.E. Ngoepe, "Hybrid Exchange Density Fuctional simulations of ilmenite
(FeTiO3)", Presented at NATO Advanced Study Institute in Computational Material Science, 9-22 September
2001, held at Il Ciocco, Italy.
[6] D. Mkhonto, N.H. De Leeuw and P.E. Ngoepe, "Computer Simulations of Hydrated Surfaces of Fluorapatite
(Ca10(PO4)6F2)." Presented at NATO Advanced Science Institute (ASI) in Computational Materials Science, 0922 September 2001, held at Il Ciocco Conference Centre, Lucca, Italy.
[7] D. Mkhonto and N.H De Leeuw, "Computer Simulations of Interfaces of Fluoraptite (Ca10(PO4)6F2) and
Quartz (SiO4)." Presented at the Royal Society of Chemistry Solid State Group: Surfaces and Surface Processes
in Inorganic Materials, 25-27 March 2002, held at the Mansfield College, Oxford, UK.

[8] D. Mkhonto, N.H. De Leeu and P.E. goepe, "A Computer Modelling Study of the effect of Water on the
Surface Structure and Morphology of Fluorapatite (Ca10(PO4)6F2)." Presented at the South African Institute of
Physics (SAIP), 23-27 September 2002, held at Potchefstroom University, Potchefstroom. RSA.
[9] D. Mkhonto and N.H. De Leeuw and C.R.A. Catlow, "A Computer Simulation Study of the Adhesion of
Apatite thin Films to -Quartz Surfaces". Presented at RSC-Theoretical Chemistry Group / CCP5 Meeting
"Modelling of Materials: Atomistic and Ab Initio Approaches" 9-10 April 2003, held at the Mansfield College,
Oxford, UK.
[10] D. Mkhonto, N.H. De Leeuw and P.E. Ngoepe, "Computational Studies of Interface of Apatite Thin Film
with Quartz Surfaces." Presented at the 4th International Workshop on Surface and Interface Segregation,
(IWSIS-4), 17-22 August 2003, held at ITHEMBA Labs, Cape Town, RSA.
[11] D. Mkhonto and N.H. De Leeuw, Computer simulation studies of apatite growth on TiO2, Presented at
the 4th Annual Meeting of the UK network for Crystal Growth and Nucleation of Complex Materials, 20-21
December 2005, held in Reading University, UK.
[12] D. Mkhonto, N.H. DeLeeuw, P.E. Ngoepe and T.G. Cooper, An Atomistic Simulation Study of the
Interaction of Organic Adsorbates with Fluorapatite Surfaces. Presented at the 10th annual Materials Modelling
Meeting, 5-6 April 2006, held at the University of Limpopo, Turfloop, South Africa.
[13] D. Mkhonto, W. Welch, N. Sahai, Computational Studies of Peptide Adsorption on Hydroxylapatite
(HAP) Surfaces and Peptide-Promoted HAP Nucleation. Presented at Medical Mineralogy and Geochemistry
meeting, 9-10 December 2006, held at USGS Campus, Menlo Park, CA, USA.