# Publications

### Performance comparison of r2SCAN and SCAN metaGGA density functionals for solid materials via an automated, high-throughput computational workflow

Computational materials discovery efforts utilize hundreds or thousands of density functional theory (DFT) calculations to predict …

### Effect of osmotic ballast properties on the performance of a concentration gradient battery

A concentration gradient battery (CGB) is an energy storage system comprised of a series of concentrated and dilute salt solution …

### Tuning the Solvation Structure in Aqueous Zinc Batteries to Maximize Zn-Ion Intercalation and Optimize Dendrite-Free Zinc Plating

Aqueous zinc batteries are recognized to suffer from H$^+$/Zn$^{2+}$ coinsertion in the cathode, but few approaches have been reported …

### Tunable Anion Exchange Membrane Conductivity and Permselectivity via Non-Covalent, Hydrogen Bond Cross-Linking

Ion exchange membranes (IEMs) are a key component of electrochemical processes that purify water, generate clean energy, and treat …

### Aqueous Stability of Zirconium Clusters, Including the Zr(IV) Hexanuclear Hydrolysis Complex [Zr6O4(OH)4(H2O)24]12+, from Density Functional Theory

Framework materials constitute a broad family of solids that range from zeolites and metal–organic frameworks (MOFs) to coordination …

### A framework for quantifying uncertainty in DFT energy corrections

In this work, we demonstrate a method to quantify uncertainty in corrections to density functional theory (DFT) energies based on …

### Modeling and validation of concentration dependence of ion exchange membrane permselectivity: Significance of convection and Manning's counter-ion condensation theory

Electrodialysis, reverse electrodialysis, and related electrochemical processes are increasingly important technologies for water …

### Temporal variation of power production via reverse electrodialysis using coastal North Carolina waters and its correlation to temperature and conductivity

Global estimates of electricity generation from coastal salinity gradient energy resources rely on the underlying assumption that these …

### Comparison of water and salt transport properties of ion exchange, reverse osmosis, and nanofiltration membranes for desalination and energy applications

Reverse osmosis (RO), nanofiltration (NF), and ion exchange (IX) membranes are becoming increasingly important in water treatment, …

### Influence of Water Uptake, Charge, Manning Parameter and Contact Angle on Water and Salt Transport in Commercial Ion Exchange Membranes

In electrochemical processes such as electrodialysis or redox flow batteries, where ion exchange membranes (IEMs) play a critical role …

### Microstructure determines water and salt permeation in commercial ion exchange membranes

Ion-exchange membrane (IEM) performance in electrochemical processes such as fuel cells, redox flow batteries, or reverse …

### Junction potentials bias measurements of ion exchange membrane permselectivity

Ion exchange membranes (IEMs) are versatile materials relevant to a variety of water and waste treatment, energy production, and …

### Impact of solution composition on the resistance of ion exchange membranes

Resistance to ion transport in ion exchange membranes (IEMs) is detrimental to the performance of IEM-based processes. In this work we …

### Impact of natural organic matter and inorganic solutes on energy recovery from five real salinity gradients using reverse electrodialysis

“Blue energy” technologies such as reverse electrodialysis (RED) have received significant research attention over the last several …

### Partitioning of Alkali Metal Salts and Boric Acid from Aqueous Phase into the Polyamide Active Layers of Reverse Osmosis Membranes

The partition coefficient of solutes into the polyamide active layer of reverse osmosis (RO) membranes is one of the three membrane …

### Osmotic ballasts enhance faradaic efficiency in closed-loop, membrane-based energy systems

Aqueous processes for energy storage and conversion based on reverse electrodialysis (RED) require a significant concentration …

### Energy storage by reversible electrodialysis: The concentration battery

Reverse electrodialysis has long been recognized as a tool for harnessing free energy from salinity gradients but has received little …

### Effect of magnetic ion exchange and ozonation on disinfection by-product formation

The purpose of this research was to investigate the performance of treatment with magnetic ion exchange (MIEX) resin followed by …