Dimitrios Maroudas

Dr. Maroudas joined UMass Amherst in his current position as Professor of Chemical Engineering in 2002. Prior to this appointment, he was a member of the Chemical Engineering faculty (Assistant Professor, 1994–1999; Associate Professor, 1999–2001; and Professor, 2001–2002) at the University of California, Santa Barbara (UCSB).

Current research topics in our group include:

• Driven surface morphological evolution and stability toward surface engineering by simultaneous action of multiple external fields;
• Establishment of process-structure-property-function relations toward optimal design of carbon nanomaterials, including few-layer graphene, chemically functionalized graphene, defect engineered and irradiated graphene, graphene nanoribbons, and polymer-graphene nanocomposites;
• Plasma-surface interactions and their effects on surface morphology and near-surface structure in plasma-facing components of nuclear fusion reactors and in the plasma processing of electronic materials;
• Charge transport in photovoltaic active layers and performance optimization of photovoltaic devices;
• Synthesis and doping of semiconductor quantum dots used in optoelectronic and photovoltaic device fabrication technologies; and
• Structure, morphology, and phase behavior of colloidal particle assemblies for photonic and photovoltaic applications.

Our interests are in the area of multi-scale modeling of complex systems with special emphasis on theoretical and computational materials science & engineering. Our research program aims at simulation of materials processing and function; prediction of structure, properties, and reliability of electronic and structural materials; and optimal design of nanostructured materials and metamaterials for applications in electronic technologies and various energy technologies. In addition to obtaining a fundamental understanding of the behavior of complex material systems, we are especially interested in modeling processing and function of thin-film, nanostructured, and low-dimensional forms of materials used in device fabrication technologies. All of these material systems are characterized by structural inhomogeneities, such as crystalline lattice imperfections, surfaces, interfaces, and a variety of nanostructural features.  Understanding the formation and evolution of such nano/micro-structure and morphology during physical or chemical processing and during device function is particularly important in developing processes that yield optimal material properties and guarantee device performance and reliability.

Our research efforts focus on the development and implementation of computational quantum, statistical, and continuum mechanical methods for the study of structure and dynamics and for predictions of bulk and interfacial properties of heterogeneous materials. Special emphasis is placed on establishing rigorous links between atomistic and macroscopic (continuum) length scales and between fast and slow time scales: this allows us to develop coarse-grained descriptions of multi-scale, multi-physics phenomena in complex materials starting from an atomistic, first-principles-based description of bonding and dynamics. Consequently, our research employs computational methods that span the spectrum from electronic structure calculation techniques to continuum numerical modeling, including: ab initio calculations of atomic structure, total energy, and atomic-scale dynamics based on density functional theory; structural relaxation, lattice-dynamics, Monte Carlo, and molecular-dynamics simulation methods based on empirical and semi-empirical descriptions of interatomic interactions; kinetic Monte Carlo and mean-field rate equation models; and continuum modeling techniques based on domain discretization using finite-element, finite-difference, boundary-element, and spectral methods. In addition, analytical and numerical stability & bifurcation theory are implemented for understanding materials’ structural and morphological response upon variation of processing and operating parameters.  A special interest on this front is the development of methods for overcoming time-scale limitations of atomistic dynamical simulators and enabling such simulators to perform numerical bifurcation & stability analysis.