Research Projects (see vita link for other publications)

I. Ion Solvation and Specific Ion Effects:

The identity of the ions in a complex liquid mixture can dramatically affect the structure, dynamics, and thermodynamics of the solution. We are examining the fundamental origins of these remarkable phenomena. We are also developing theories that allow us to define single-ion thermodynamic properties. This includes analysis of interfacial potentials near the boundaries of the phases. There are many applications of this work, including electrochemistry, energy storage materials, catalysis, colloids, surfactants, and biological membranes and channels.

1. T. L. Beck, The influence of water interfacial potentials on ion hydration in bulk water and near interfaces, Chem. Phys. Lett. 561-562, 1-13, 2013.
2. T. Beck, A local entropic signature of specific ion hydration, J. Phys. Chem. B 115, 9776-9781 (2011).
3. Y. Shi and T. L. Beck, Length scales and interfacial potentials in ion hydration, J. Chem. Phys., 139, 044504, 2013.
4. T. Pollard and T. L. Beck, Quasichemical analysis of the cluster-pair approximation for the thermodynamics of proton hydration, J. Chem. Phys. 140, 224507 (2014).
5. T. Pollard and T. L. Beck, The thermodynamics of proton hydration and the electrochemical surface potential of water, J. Chem. Phys. 141, 18C512 (2014).
6. T. Pollard and T. L. Beck, Toward a Quantitative Theory of Hofmeister Effects: from Quantum Effects to Thermodynamics, Current Opinion in Colloid and Interface Sci., 23, 110-118 (2016) [invited review for issue on Hofmeister effects].
7. Y. Shi and T. L. Beck, Deconstructing Free Energies in the Law of Matching Water Affinities, J. Phys. Chem. B, 121, 2189-2201 (2017).
8. T. Pollard and T. L. Beck, Re-examining the tetraphenyl-arsonium / tetraphenyl-borate (TATB) hypothesis for single-ion solvation, J. Chem. Phys. 148, 222830 (2018).


II. Materials for Energy Storage:

We are studying the basic physical properties of organic liquids used as solvents for ions in batteries and supercapacitors. We also compare the behavior of these solvents with solvation in water. The work will help to develop new materials with enhanced properties for large scale energy storage.

1. A. Arslanargin, A. Powers, T. L. Beck, and S. Rick, Models of Ion Solvation Thermodynamics in Ethylene Carbonate and Propylene Carbonate, J. Phys. Chem. B, 120, 1497-1508 (2016, Bruce Garrett Festschrift).
2. T. Pollard and T. L. Beck, Structure and polarization near the Li + ion in ethylene and propylene carbonates, J. Chem. Phys. 147, 161710 (2017).

III. Ion Channels:

Ion channels are large proteins embedded in biological membranes. They control the flow of ions into and out of cells. We have done extensive work on understanding selectivity and transport in the chloride channel and transporter family. For the transporter class of proteins, 2 chloride ions are exchanged with 1 proton. We have made significant progress in understanding the mechanism of this fascinating biological machine.

1. H. Song and T. L. Beck, Temperature dependence of gramicidin channel structure and transport, J. Phys. Chem. C, 117, 3701-3712, 2013.
2. Z. Chen and T. L. Beck, Free energies of ion binding in the bacterial CLC-ec1 chloride transporter with implications for the transport mechanism and selectivity, J. Phys. Chem. B 120, 3129-3139 (2016).

IV. Quantum Simulation:

We continue to work on new computational methods specifically designed for optimal use on massively parallel supercomputers. Our work has focused on multiscale methods for solving the Kohn-Sham equations of Density Functional Theory (DFT). We are also exploring new uses of Stochastic Differential Equations, Monte Carlo methods, and Tensor Representations to solve direclty for the electron density in a condensed phase system.

1. T. L. Beck, Real Space Mesh Techniques in Density Functional Theory, Rev. Mod. Phys., 72, 1041-1080 (2000).
2. T. L. Beck, A real-space stochastic density matrix approach for density functional electronic structure, Phys. Chem. Chem. Phys. 17, 31472-31479 (2015).