Eric M. Grzelak, Ph.D.
- Postdoctoral Research Fellow
- Center for Hydrate Research
- Chemical and Biological Engineering Department
- Colorado School of Mines
Golden, CO 80401, USA
Education
AS - Monroe Community College, Brighton, NY, USA
BS, MS - University of Rochester, Rochester, NY, USA
PhD - University at Buffalo, Buffalo, NY, USA
Publications
- Grzelak, E.M., Koh, C.A., Sloan, E.D., Wu, D.T., Sum, A.K., Calculation of Carbon Dioxide - Hydrate - Water Phase Equilibria from Molecular Simulation, In Preparation
- Grzelak, E.M., Sum, A.K., Wu, D.T., Direct Simulation of Phase Coexistence Involving Solids: A New Monte Carlo Algorithm, In Preparation
- Grzelak, E.M., Errington, J.R., Nanoscale Limit to the Applicability of Wenzel's Equation, Langmuir, 2010, 26 (16), 13297
- Grzelak, E.M., Errington, J.R., Calculation of Interfacial Properties via Free-Energy-Based Molecular Simulation: The Influence of System Size, The Journal of Chemical Physics, 2010, 132 (22), 224702
- Grzelak, E.M., Shen, V.K., Errington, J.R., Molecular Simulation Study of Anisotropic Wetting, Langmuir, 2010, 26 (11), 8274
- Grzelak, E.M., Errington, J.R., Computation of Interfacial Properties via Grand Canonical Transition Matrix Monte Carlo Simulation, The Journal of Chemical Physics, 2008 128 (1), 014710
Research Projects
Direct Simulation of Phase Coexistence Involving Solids: A New Monte Carlo Algorithm
The determination of solid phase boundaries has long been a difficult task for simulation studies. Advanced methods typically employ difficult thermodynamic paths and long computational times to reach accurate equilibrium data. In this work we developed a new Monte Carlo algorithm that permits evaluation of phase coexistence properties involving solids, including solid-solid and solid-fluid systems. Called "Periodic Retiling," our technique allows for maintenance of solid phase order while particles are inserted and deleted from the phase. This is accomplished by altering the periodic boundaries but maintaining a standard minimum image convention. The complicated nature of the move is handled in the acceptance criteria through the maintenance of detailed balance. To compare the efficacy of the method, the complete phase diagram including solid-vapor and solid-liquid phase equilibria of the Lennard-Jones fluid is reproduced. When compared with more traditional methods of obtaining solid phase equilibria the Periodic Retiling method shows a remarkable decrease in computational effort and time.
Calculation of Liquid Water-Hydrate-Carbon Dioxide Phase Equilibria from Molecular Simulation
Three phase equilibria between liquid water, hydrate, and carbon dioxide was determined using Monte Carlo simulation techniques for the first time. The water and carbon dioxide molecules were modeled by TIP4P/ice and EPM2, respectively. Determination of the three phase boundary was done by use of thermodynamic integration from ideal gas states for the pure fluid phases, Widom insertion for the dilute substance in the fluid phases, thermodynamic integration from an Einstein crystal for the solid hydrate, and semi-grand canonical ensemble simulations of carbon dioxide in hydrate lattices. Whereas previous studies have assumed pure fluid phases, this is no longer the case as carbon dioxide is soluble in water. For this reason the additional procedure involving Widom insertion measurements of the chemical potential was added. Although computationally expensive, the determination of accurate phase boundaries for these models was necessary for future studies into the mechanism of clathrate hydrate nucleation.
Resume
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