Search Results - "Maerzke, Katie A."

Transferable Potentials for Phase Equilibria−Coarse-Grain Description for Linear Alkanes by Maerzke, Katie A, Siepmann, J. Ilja

“…Coarse-grain potentials allow one to extend molecular simulations to length and time scales beyond those accesssible to atomistic representations of the…”
Get full text

Electrical Conductivities and Association Constants in Dilute Aqueous NdCl3 Solutions from 298 to 523 K along an Isobar of 25 MPa by Yoon, Tae Jun, Craddock, Erica P, Maerzke, Katie A, Currier, Robert P, Findikoglu, Alp T

“…Electrical measurements were performed in dilute aqueous NdCl3 solutions from 298 to 523 K along the 25 MPa isobar to obtain limiting conductivities and…”
Get full text

First-Principles Simulations of CuCl in High-Temperature Water Vapor by Maerzke, Katie A, Yoon, Tae Jun, Jadrich, Ryan B, Leiding, Jeffery A, Currier, Robert P

“…Experimental data suggest that the solubility of copper in high-temperature water vapor is controlled by the formation of hydrated clusters of the form…”
Get full text

TraPPE-UA Force Field for Acrylates and Monte Carlo Simulations for Their Mixtures with Alkanes and Alcohols by Maerzke, Katie A, Schultz, Nathan E, Ross, Richard B, Siepmann, J. Ilja

“…An extension of the transferable potentials for phase equilibria−united atom (TraPPE-UA) force field to acrylate and methacrylate monomers is presented. New…”
Get full text

Effects of an Applied Electric Field on the Vapor−Liquid Equilibria of Water, Methanol, and Dimethyl Ether by Maerzke, Katie A, Siepmann, J. Ilja

“…Gibbs ensemble Monte Carlo simulations are employed to examine the influence of moderately strong electric fields on the vapor−liquid coexistence curves and on…”
Get full text

Synthesis, Characterization, and Density Functional Theory Analysis of Uranium and Thorium Complexes Containing Nitrogen-Rich 5‑Methyltetrazolate Ligands by Browne, Kevin P, Maerzke, Katie A, Travia, Nicholas E, Morris, David E, Scott, Brian L, Henson, Neil J, Yang, Ping, Kiplinger, Jaqueline L, Veauthier, Jacqueline M

“…Two nitrogen-rich, isostructural complexes of uranium and thorium, (C5Me5)2U­[η2-(N,N′)-tetrazolate]2 (7) and (C5Me5)2Th­[η2-(N,N′)-tetrazolate]2 (8),…”
Get full text

Structure and Dynamics of Uranyl(VI) and Plutonyl(VI) Cations in Ionic Liquid/Water Mixtures via Molecular Dynamics Simulations by Maerzke, Katie A, Goff, George S, Runde, Wolfgang H, Schneider, William F, Maginn, Edward J

“…A fundamental understanding of the behavior of actinides in ionic liquids is required to develop advanced separation technologies. Spectroscopic measurements…”
Get full text

Examining the phase transition behavior of amphiphilic lipids in solution using statistical temperature molecular dynamics and replica-exchange Wang-Landau methods by Gai, Lili, Vogel, Thomas, Maerzke, Katie A, Iacovella, Christopher R, Landau, David P, Cummings, Peter T, McCabe, Clare

“…Two different techniques - replica-exchange Wang-Landau (REWL) and statistical temperature molecular dynamics (STMD) - were applied to systematically study the…”
Get more information

Monte Carlo Simulations of Binary Mixtures of Nitrotoluene Isomers with n-Decane by Maerzke, Katie A, Siepmann, J. Ilja

“…Previous experimental studies [Sliwinska-Bartkowiak et al., Chem. Phys. Lett. 1983, 94, 609] indicate that o-nitrotoluene/n-decane and m-nitrotoluene/n-decane…”
Get full text

Prediction of Hildebrand solubility parameters of acrylate and methacrylate monomers and their mixtures by molecular simulation by Lewin, John L, Maerzke, Katie A, Schultz, Nathan E, Ross, Richard B, Siepmann, J. Ilja

“…Hildebrand solubility parameters are predicted from molecular simulations using the transferable potentials for phase equilibrium-united atom (TraPPE-UA) and…”
Get full text

Self-Consistent Polarization Density Functional Theory: Application to Argon by Maerzke, Katie A, Murdachaew, Garold, Mundy, Christopher J, Schenter, Gregory K, Siepmann, J. Ilja

“…We present a comprehensive set of results for argon, a case study in weak interactions, using the self-consistent polarization density functional theory…”
Get full text

Monte Carlo Simulation of NaCl–H2O Phase Equilibria: Comparison of Classical Force Fields by Maerzke, Katie A., Yoon, Tae Jun, Currier, Robert P.

“…Gibbs ensemble Monte Carlo simulations were performed to predict the pressure–composition phase diagrams of binary H2O–NaCl mixtures at 573 K and 633 K,…”
Get full text

Monte Carlo Simulation of NaCl–H 2 O Phase Equilibria: Comparison of Classical Force Fields by Maerzke, Katie A., Yoon, Tae Jun, Currier, Robert P.

Get full text

PyOECP: A flexible open-source software library for estimating and modeling the complex permittivity based on the open-ended coaxial probe (OECP) technique by Yoon, Tae Jun, Maerzke, Katie A., Currier, Robert P., Findikoglu, Alp T.

“…We present PyOECP, a Python-based flexible open-source software for estimating and modeling the complex permittivity obtained from the open-ended coaxial probe…”
Get full text

PyOECP: A flexible open-source software library for estimating and modeling the complex permittivity based on the open-ended coaxial probe (OECP) technique by Yoon, Tae-Jun, Maerzke, Katie A., Currier, Robert Patrick, Findikoglu, Alp Tugrul

“…Here, we present PyOECP, a Python-based flexible open-source software for estimating and modeling the complex permittivity obtained from the open-ended coaxial…”
Get full text

Electrical Conductivities and Association Constants in Dilute Aqueous NdCl 3 Solutions from 298 to 523 K along an Isobar of 25 MPa by Yoon, Tae Jun, Craddock, Erica P., Maerzke, Katie A., Currier, Robert P., Findikoglu, Alp T.

Get full text

Electrical Conductivities and Association Constants in Dilute Aqueous NdCl3Solutions from 298 to 523 K along an Isobar of 25 MPa by Yoon, Tae Jun, Craddock, Erica P., Maerzke, Katie A., Currier, Robert P., Findikoglu, Alp T.

“…Here, electrical measurements were performed in dilute aqueous NdCl3 solutions from 298 to 523 K along the 25 MPa isobar to obtain limiting conductivities and…”
Get full text

Elucidating the temperature and density dependence of silver chloride hydration numbers in high-temperature water vapor: A first-principles molecular simulation study by Messerly, Richard A., Yoon, Tae Jun, Jadrich, Ryan B., Currier, Robert P., Maerzke, Katie A.

“…Hydration numbers of metal complexes in low-density aqueous solutions are required for developing geochemical models for ore-forming metals and for designing…”
Get full text

Selective recovery of critical materials in zero-liquid discharge supercritical water desalination by Yoon, Tae Jun, Sharan, Prashant, Craddock, Erica P., Lewis, Jeremy C., Matteson, John A., Seong, Jong Geun, Singh, Rajinder P., Maerzke, Katie A., Currier, Robert P., Findikoglu, Alp T.

“…Zero-liquid discharge desalination techniques are being actively studied as alternative means to produce drinkable water and recover valuable resources without…”
Get full text

Selective recovery of critical materials in zero-liquid discharge supercritical water desalination by Yoon, Tae-Jun, Sharan, Prashant, Craddock, Erica Powers, Lewis, Jeremy Charles, Matteson, John Anthony, Seong, Jong Geun, Singh, Rajinder Pal, Maerzke, Katie A., Currier, Robert Patrick, Findikoglu, Alp Tugrul

“…Zero-liquid discharge desalination techniques are being actively studied as alternative means to produce drinkable water and recover valuable resources without…”
Get full text