Research Interests

 

chemical reactions at solid-liquid interfaces

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Interfaces present unique environments conducive to chemical reactions. In particular, solid-liquid interfaces involving mineral surfaces are important to geochemical processes and facilitate catalysis, leading to applications in energy generation and storage. Our research in this area strives to understand structure, dynamics, and reactivity at liquid-solid interfaces across a range of length- and time-scales. This work in done in close contact with experimentalists, with an eye toward aiding in the interpretation of data and the design of novel materials and devices.

R. C. Remsing, M. L. Klein, "Solvation Dynamics in Water Confined within Layered Manganese Dioxide," Chem. Phys. Lett. (2017) [ Link | PDF ]

Q. Kang, L. Vernisse, R. C. Remsing, S. L. Shumlas, E. B. Cerkez, A. C. Thenuwara, I. G. McKendry, M. L. Klein, E. Borguet, M. J. Zdilla, D. R. Strongin, "Effect of Interlayer Spacing on the Activity of Layered Manganese Oxide Bilayer Catalysts for the Oxygen Evolution Reaction," J. Am. Chem. Soc. (2017) [ Link | PDF ]

R. C. Remsing, I. G. McKendry, D. R. Strongin, M. L. Klein, M. J. Zdilla, "Frustrated Solvation Structures Can Enhance Electron Transfer Rates," J. Phys. Chem. Lett. (2015) [ Link | PDF ]


quantum dynamics in complex media

Dynamics of excitations, including electrons and holes, dictate the functionality of many nanoscale devices. Modeling the atomic-scale behavior of charge carriers and other excitations is challenging, especially in complex systems containing interfaces and sources of disorder that couple to their dynamics. We are developing methods for modeling quantum dynamics in complex systems, rooted in the path integral formulation of quantum mechanics and density matrix theory. These techniques are applied to the study of energy transfer and the behavior of electrons, holes, and excitons in condensed matter.

Publications coming soon...


defects and disorder in functional materials

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Disorder in chemical systems can have profound consequences on the properties of complex materials. Sources of disorder include fluctuations in bonding environments, finite concentrations of defects, and disordered arrangements of atomic nuclei. We are interested in the effects of atomic- and molecular-scale disorder on the properties of materials, ranging from nano-scale electronic structure to mesoscale charge and energy transport, as well as macroscopic thermodynamic and mechanical properties. Current systems of interest include two-dimensional and organic semiconductors and their interfaces, and solid-state electrolytes.

Z. Zhang, R. C. Remsing, H. Chakraborty, M. L. Klein, S. Ren, "Light-Induced Dilation in Nanosheets of Charge-Transfer Complexes," Proc. Nat. Acad. Sci. (2018) [ Link | PDF ]

R. C. Remsing, M. L. Klein, J. Sun, "Refined Description of Liquid and Supercooled Silicon from Ab Initio Simulations," Phys. Rev. B, (2018) [ Link | PDF ]

J. Sun, R. C. Remsing, Y. Zhang, Z. Sun, A. Ruzsinszky, H. Peng, Z. Yang, A. Paul, U. Waghmare, X. Wu, M. L. Klein, J. P. Perdew, "Accurate First-Principles Structures and Energies of Diversely-Bonded Systems from an Efficient Density Functional," Nature Chem. (2016) [ Link | PDF | Commentary ]


Solvation and self-assembly

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Controlling the self assembly of molecules and nanoparticles is of central importance to design and create novel materials and devices at the nanoscale. Molecular assembly is also at the heart of many biological processes. Our work in this area involves developing theories of extended and molecular-scale interfaces, with a focus on quantitative descriptions of solvation in equilibrium and nonequilibrium systems. These techniques are then extended to the study of solvent-mediated forces that drive equilibrium assembly processes and extending these formalisms to understand self-assembly in systems driven out of equilibrium. 

R. C. Remsing, E. Xi, A. J. Patel, "Protein Hydration Thermodynamics: The Influence of Flexibility and Salt on Hydrophobin II Hydration," J. Phys. Chem. B (2018) [ Link | PDF ]

R. C. Remsing, T. T. Duignan, M. D. Baer, G. K. Schenter, C. J. Mundy, J. D. Weeks, "Water Lone Pair Delocalization in Classical and Quantum Descriptions of the Hydration of Model Ions," . Phys. Chem. B (2018) [ Link | PDF ]

G. Shrivastav, R. C. Remsing, H. K. Kashyap, "Capillary Evaporation of the Ionic Liquid [EMIM][BF4] in Nanoscale Solvophobic Confinement," J. Chem. Phys. (2018) [ Link | PDF ]