Dr Greg Grochola
+61 3 9925 2294
Science, Engineering & Health
- Ph. D. (Physics) RMIT 2002.
- B. App. Sci Hons (1 st class) RMIT.
- B. Sci. (Physics) Monash University
Research Projects, Consultancy and Student Project
The Role of Thermodynamics and Kinetics in Self-Assembly of Metallic Nano-crystals
The major theme of this project is to develop and apply an integrated computational methodology (closely aligned to collaborative experimental investigations) to probe and understand the influences and interplay of surface thermodynamics and surface growth kinetics in the nucleation, growth and stability of metallic nano-crystals.
The specific aims of the project are:
- To develop a molecular dynamics model capable of being representative of the different environmental growth conditions experienced by nano-crystals in various synthesis techniques.
- To extend and apply currently developed computational techniques for the calculation of the ‘exact’ thermodynamic properties of these models.
- To perform computer growth simulations using these models for the purpose of exploring and cataloguing the different surface thermodynamic and surface growth kinetic characteristics necessary for the controlled synthesis of technologically important nano-crystal structures.
- To use ab-initio calculations in tailoring surfactant/ligand absorbents on the relevant crystallographic faces so as to reproduce the surface thermodynamic and growth kinetic conditions found necessary for the synthesis of specific nano-crystal morphologies.
Although we explicitly consider gold metallic nano-crystals in this study, the results and methodology will be applicable to the universal understanding of controlled synthesis of nano-crystals through self-assembly.
Development of free energy methods
- Developed novel simulation techniques that paved the way for future thermodynamic studies of interfacial phenomena using Molecular Dynamics (MD) computer simulation methods. 4,5,8
- Showed how the techniques can be applied to ab-initio computer simulation methods, hence combined the power and versatility of ab-initio methods with the predictive value of thermodynamic free energies. 6
- Developed novel simulation techniques for calculating bulk phase transitions 9,11
- Developed novel simulation techniques for calculating surface free energies of (1x5) Au(100) or (1x2) Missing Row Au(110) reconstructed surfaces and formation free energy of surface defects. 10,13,14
Refereed Journal Articles
- of Properties of Metals and Alloys”, BHP internal publication, Jan 1999.
- G. Grochola, S. Russo, I. Snook, “An Ab-initio pair-potential for Ne2 and the Equilibrium Properties of Neon”, Mol. Phys., 95, No.3, 1998, pp471-475
- G. Grochola, T. Petersen, S. Russo and I. Snook, Mol. Phys. “A Study on the Effects of Imbalance in the Basis Set on the Interatomic Potential of van der Waals Systems”, 95, No. 24, 2002, pp. 3867-3872
- G. Grochola, S. P. Russo, I. K. Snook and I Yarovsky, J. Chem. Phys. “On Simulation Methods to Compute Surface and Interfacial Free Energies of Disordered Solids” 116, 8547 (2002)
- G. Grochola, S. P. Russo, I. K. Snook and I Yarovsky, J. Chem. Phys. “New Lambda Integration Method to Compute Surface Free Energies of Disordered Surfaces”, 117, 7676 (2002)
- G. Grochola, S. P. Russo, I. K. Snook and I Yarovsky, J. Chem. Phys. “Universal Simulation Method to Compute Surface and Interfacial Free Energies of Disordered Solids”, 117, 7685 (2002)
- G. Grochola, Ph.D. Thesis, “On λ-integration Paths for Calculating ‘Exact’ Interfacial Tensions Involving Solids”, May 2002, RMIT Melbourne Australia
- G. Grochola, S. P. Russo, I. Yarovsky, and I. K. Snook, J. Chem. Phys., “Exact surface free energies of iron surfaces using a modified embedded atom method potential and λ integration”, 120, 3424 (2004)
- G. Grochola, J. Chem. Phys., “Constrained Fluid λ-Integration: Constructing a Reversible Thermodynamic Path between the Solid and Liquid State”, 120, 2122 (2004)
- G. Grochola, S. P. Russo and I. K. Snook, “On Computer Simulation Methods for Calculating ‘Exact’ Surface Formation Free Energies of Steps and (1x2) Missing Row Reconstructions”, Accepted, Journal of Surface Science
- G. Grochola, “On Further Development of the Constrained Fluid λ-Integration Path”, Submitted to Phys. Rev. B
- G. Grochola, I. K. Snook and S. P. Russo, “Application of the Constrained Fluid λ-Integration Path to the Calculation of High Temperature Au(110) Surface Free Energies”, Submitted to Phys. Rev. B
- G. Grochola, I. K. Snook and S. P. Russo, “On Formation Free Energies of Adatoms, Vacancies and Early Stage Surface Nucleation Islands on the (111) Copper Surface” To be submitted to Phys. Rev. B
- G. Grochola, I. K. Snook and S. P. Russo, “On the computational calculation of Surface Free Energies for the (1x5) Au(100) Reconstructed Surface”, To be submitted To Phys. Rev. B