Ph.D., Massachusetts Institute of Technology, 1986
Dipl. Eng., National Technical University of Athens, 1982
Honors and Awards
- Robert L. Pigford Memorial Lecturer, U. of Delaware, 2018
- Keith E. Gubbins Inaugural Lecturer, N. Carolina State U., 2016
- Fellow, American Institute of Chemical Engineers, 2014
- Chemical Engineering Distinguished Lecturer, Texas A&M at Qatar, 2013
- American Academy of Arts and Sciences, 2012
- National Academy of Engineering, 2004
- J.M. Prausnitz Award in Applied Chemical Thermodynamics, 1998
- Allan P. Colburn Award, American Institute of Chemical Engineers, 1995
- Teacher-Scholar Award, Camille and Henry Dreyfus Foundation, 1992
- Presidential Young Investigator, National Science Foundation, 1989
- Postdoctoral Scholar, University of Oxford, 1986-87
- Associated Faculty, Princeton Institute for Computational Science and Engineering
- Associated Faculty, Princeton Institute for the Science and Technology of Materials
Research in our group focuses on development and application of theoretical and computer simulation techniques for the study of properties of fluids and materials. Emphasis is on molecular-based models that explicitly represent the main interactions among microscopic constituents of a system. These models can be used to predict the behavior of materials at conditions inaccessible to experiment and to gain a fundamental understanding of the microscopic basis for the observed macroscopic properties. Our work usually requires large-scale numerical calculations involving a number of powerful molecular simulation methodologies. An example of such a methodology is Gibbs ensemble Monte Carlo, which provides a direct way to obtain coexistence properties of fluids from a single simulation.
Polymers under non-equilibrium conditions. The group is interested in developing methods for the study of properties of polymers under non-equilibrium conditions. We have investigated the formation of structures in colloid/polymer mixtures under strong flow conditions (see image below). Nonequilibrium molecular dynamics simulations have been used to investigate the influence of hydrodynamic interactions on vertical segregation (stratification) in drying mixtures of long and short polymer chains. In agreement with previous computer simulations and theoretical modeling, the short polymers stratify above the long polymers at the top of the drying film when hydrodynamic interactions between polymers are neglected. However, no stratification occurs under the same drying conditions when hydrodynamic interactions are incorporated through an explicit solvent model. We have also used a multi-scale approach which combines molecular dynamics and kinetic Monte Carlo simulations, to study a simple and scalable method for fabricating charge-stabilized polymer nanoparticles formed through a rapid solvent exchange.
- A. Z. Panagiotopoulos, "Direct determination of phase coexistence properties of fluids by Monte Carlo simulation in a new ensemble," Mol. Phys., 61: 813-826 (1987).
- J. C. Palmer, F. Martelli, Y. Liu, R. Car, A. Z. Panagiotopoulos, and P. G. Debenedetti, “Metastable Liquid–Liquid transition in a Molecular Model of Water,” Nature, 510: 385-388 (2014).
- N. Li, A. Nikoubashman, and A. Z. Panagiotopoulos, “Multi-scale simulations of polymeric nanoparticle aggregation during rapid solvent exchange,” J. Chem. Phys., 149: 084904 (2018).
- H. Jiang, P. G. Debenedetti, and A. Z. Panagiotopoulos, “Communication: Nucleation rates of supersaturated aqueous NaCl using a polarizable force field,” J. Chem. Phys., 149: 141102 (2018).
- W. F. Reinhart and A. Z. Panagiotopoulos “Directed assembly of photonic crystals through simple substrate patterning,” J. Chem. Phys. 150: 014504 (2019).