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Molecular Simulations Research Group

The Molecular Simulations Research Group was founded in October 2015. The goal of the group is to use molecular simulations to further our understanding of complex problems in renewable and sustainable energy, as well as complex materials.

Renewable and Sustainable Energy

The need for better technological solutions to address existing and future demands in both energy and environmental science applications is rapidly evolving. While experimental science has produced many exciting new findings in recent years—such as the use of algae to produce biofuels, the development of membrane distillation as a strategy for desalination, and the use of microbes to "leach" heavy metals out of solutions—their development into useful commercial technologies has been slow, as the fundamentals of the materials science have not kept pace with these findings, preventing the development of process designs and optimization strategies. In addition, the study of these problems has been made more difficult by the complexity of the systems involved—multiple materials, phases, and interfaces often interact with one another in ways that are yet to be fully understood.

Cellulose dissolution  Combustion networks

Complex Interfaces

Many of the major problems in both energy and in materials science currently involve interactions across different material interfaces. The nature of these interfaces can take many forms. For instance, "standard" liquid-vapor interfaces have been the subject of study in chemical engineering for nearly a century: gas-solid and liquid-solid interfaces in catalysis, and gas-liquid interfaces in the study of phase equilibrium.

However, as materials become more complicated—through the incorporation of biomolecular functionalities, and the development of nanoparticles and self-assembled monolayers, among other technologis—the nature of interfaces themselves are becoming more and more complicated. The rapid development of high-performance computing has made the study of such problems tractable; however, there are many complex physics questions that need to be addressed:

  • How does the nature of an interface change through the incorporation of functional moieties at a surface?
  • How can we "tune" the properties of functional moieties to achieve a particular result?
  • How does collective behavior of aggregates differ from two-body processes?
  • How does the incorporation of new materials into these environments affect the physical properties and processing requirements of these materials?
Surfactant-enhanced spreading Precursor formation in droplets

New Methodologies

Computational power has rapidly increased in the last decade; however, the algorithms that we are using for most applications in molecular simulations have not kept up with this rapid increase. The rise of the GPU as a platform for computational science also opens up intriguing new possibilities. However, in order to take advantage of these developments, the development of more robust, and more efficient, techniques for molecular simulation are required. Some of these methods involve the use of more precise calculations at the atomistic scale; other methods are needed to develop systematic and rigorous methods for coarse-graining, both in the temporal and physical domains.

Neighbor-list formation near interfaces Multilevel summation algorithm for dispersion