Computational studies of nonequilibrium processes in electrochemical materials science and catalysis

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TECHNICAL SUMMARYThis award supports research and education in computational and theoretical studies of nonequilibrium phenomena in electrochemical materials science and heterogeneous catalysis. These studies are concerned with modeling of specific experimental systems, with investigation of fundamental nonequilibrium phenomena of importance to such systems, and with further development of computational and theoretical methods.The particular experimental phenomena that will be investigated in collaboration with experimental groups are (i) validation of a new method to accelerate the charging of Li-ion batteries suggested by the PI's computer simulations, and (ii) island growth and dissolution in electrochemical pulsed-potential studies of single-crystal gold surfaces. The particular nonequilibrium phenomena under investigation include the effects of lateral diffusion during electrochemical surface modification and in heterogeneous catalytic reactions. The PI will use large scale computer simulation to model various systems of interest. Both continuous and discrete models will be employed. Computational methods include kinetic Monte Carlo and Molecular Dynamics simulations with model parameters obtained from quantum mechanical calculations based on density functional theory. The simulation data will be analyzed by several theoretical methods including finite-size scaling theory, theory of stochastic processes, and statistics.In a broader sense, the supported research contributes to understanding issues related to nonequilibrium processes in general. More specifically, it is expected to lead to achieving an improved understanding of nonequilibrium processes at electrode-electrolyte interfaces. As such, it could have broad implications in supporting the future development of new, electrochemistry-based processes for environmental cleanup, manufacturing of nanomaterials, chemicals, and pharmaceuticals, and corrosion protection, as well as renewable-energy technologies including rechargeable batteries and fuel cells. The fundamental knowledge and simulation algorithms developed through this award are applicable in many scientific and technological fields, including materials science, chemistry, biology, and even to the design and analysis of communications networks and power grids. From an educational perspective, this computationally intensive research is ideal for involving both beginning and advanced apprentices in the discovery process. The activities will contribute to education at all levels while including women and minorities by involving undergraduate and graduate students and postdoctoral fellows, who will mentor K-12 students. The results of the research will be communicated through articles in a wide spectrum of professional journals, through talks at scientific meetings, and through presentations for the general public, as well as through the World Wide Web.NONTECHNICAL SUMMARYThis award supports theoretical and computational research and education on the growth of materials and structures of atoms at the length scale of a nanometer, that is approximately one ten-millionth of an inch. The "electrochemical" phenomena and processes that form the focus of this research are chemical reactions that occur at the interface of a metal or a semiconductor, called the "electrode", with an ionic conductor, called the "electrolyte", such as those that take place inside a battery. During the last three decades, experimental techniques have become available that enable electrochemical methods to manufacture high-tech materials and designer catalysts that derive their functionality from the particular structures on the nanometer length scale. Such methods are rapidly becoming cost-effective alternatives to traditional methods. These impressive experimental developments are matched by spectacular progress in computer technology and computational methods. The PI will use large scale computer simulation methods to study how structures at the nanometer length scale grow on the surface of electrode materials immersed in a chemical solution with an electric current flowing through the electrodes. In a broader sense, the supported research contributes to understanding issues related to processes that are far from the state of balance understood as equilibrium. More specifically, it is expected to lead to achieving an improved understanding of out-of-equilibrium processes at electrode-electrolyte interfaces. As such, it could have broad implications in supporting the future development of new, electrochemistry-based processes for environmental cleanup, manufacturing of nanomaterials, chemicals, and pharmaceuticals, and corrosion protection, as well as renewable-energy technologies including rechargeable batteries and fuel cells. The fundamental knowledge and simulation algorithms developed through this award are applicable in many scientific and technological fields, including materials science, chemistry, biology, and even to the design and analysis of communications networks and power grids. From an educational perspective, this computationally intensive research is ideal for involving both beginning and advanced apprentices in the discovery process. The activities will contribute to education at all levels while including women and minorities by involving undergraduate and graduate students and postdoctoral fellows, who will mentor K-12 students. The results of the research will be communicated through articles in a wide spectrum of professional journals, through talks at scientific meetings, and through presentations for the general public, as well as through the World Wide Web.