Publications

Displaying 26 - 50 of 143

Contribution of Density Functional Theory to Microporous Materials for Carbon Capture

August 6, 2018

Author(s)

Eric J. Cockayne

In this Chapter, we give a brief overview of how density functional theory (DFT) calculations have contributed to better understanding of the structure, dynamics, and thermodynamics of microporous materials for carbon capture and the interactions of carbon

On the temperature-dependent local atomic geometry and Ti 1s near-edge spectrum in PbTiO3

July 31, 2018

Author(s)

Eric J. Cockayne, Eric L. Shirley, Bruce D. Ravel, Joseph C. Woicik

We revisit Ti 1s near-edge spectroscopy in PbTiO3 vs temperature. We use ab initio molecular dynamics (AIMD) to determine the average internal coordinates and their fluctuations at various temperatures above and below the tetragonal-to-cubic phase

First-Principles Effective Hamiltonians for PbZrO 3

February 19, 2017

Author(s)

Eric J. Cockayne

The phase transformation behavior and physical properties of the technologically important PbZr 1-xTi xO 3 (PZT) solid solution series are of great interest. For example, the large piezoelectric response of PZT (x = 0.45) makes this compound suitable for

Simulation of PNR-PNR Correlations in Pb(Sc 1/2 Nb 1/2 )O 3 ; Support/Implications for the Spherical Random Bond Random Field Model

February 19, 2017

Author(s)

Benjamin P. Burton, Eric J. Cockayne, U Waghmare

First principles based molecular dynamics simulations were performed on a 40^3^ unit cell system of stoichiometry Pb(Sc 1/2Nb 1/2)O 3 (PSN). To imitate a realistic relaxor ferroelectric texture, the chemical microstructure was subdivided into 80 regions of

Thermodynamics of the Flexible Metal-Organic Framework Material MIL-53(Cr) From First Principles

February 6, 2017

Author(s)

Eric J. Cockayne

We use First-principles density functional theory total energy and linear response phonon calculations to compute the Helmholtz and Gibbs free energy as a function of temperature, pressure, and cell volume in the flexible metal-organic framework material

Structure of Periodic Crystals and Quasicrystals in Ultrathin Films of Ba-Ti-O

January 7, 2016

Author(s)

Eric J. Cockayne, Marek Mihalkovic, Christopher L. Henley

We model the remarkable thin-film Ba-Ti-O structures formed by heat treatment of an initial perovskite BaTiO$_3$ thin film on a Pt(111) surface. All structures contain a rumpled Ti-O network with all Ti threefold coordinated with O, and with Ba occupying

Density Functional Theory Meta-GGA+U Study of Water Incorporation in the Metal Organic Framework Material Cu-BTC

July 14, 2015

Author(s)

Eric J. Cockayne, Eric B. Nelson

Water absorption in the metal-organic framework (MOF) material Cu-BTC, up to a concentration of 3.5 H2O per Cu ion, is studied via density functional theory at the meta-GGA+U level. The stable arrangements of water molecules show chains of hydrogen-bonded

Reference Diffraction Patterns, Microstructure, and Pore Size Distribution for the Copper (II) benzene-1,3,5-tricarboxylate Metal Organic Framework (Cu-BTC) Compounds

March 1, 2015

Author(s)

Winnie K. Wong-Ng, James A. Kaduk, Daniel W. Siderius, Andrew J. Allen, Laura Espinal, Brad Boyerinas, Igor Levin, Matthew Suchomel, Jan Ilavsky, Eric J. Cockayne, Hui Wu

Cu-paddle-wheel-based Cu3(BTC)2 (nicknamed Cu-BTC, where BTC ≡ benzene 1,3,5-tricarboxylate) is a metal organic framework (MOF) compound that adopts a zeolite topology. We have determined the pore size distribution using the Gelb and Gubbins technique, the

First-principles Studies of Carbon Dioxide Adsorption in Cryptomelane/Hollandite-Type Manganese Dioxide

August 6, 2013

Author(s)

Lan Li, Eric J. Cockayne, Laura Espinal, Winnie Wong-Ng

Carbon capture with porous solid state materials requires temperature and/or pressure cycles to absorb and then desorb carbon dioxide (CO2). A critical challenge in developing engineered materials for low-energy-cost carbon capture and storage applications

The magnetic structure of bixbyite a-Mn2O3: a combined density functional theory DFT+U and neutron diffraction study

May 15, 2013

Author(s)

Eric J. Cockayne, Igor Levin, Hui Wu, Anna Liobet

First principles density functional theory DFT+U calculations and experimental neutron diffraction structure refinements were used to determine the low-temperature crystallographic and magnetic structure of bixbyite a-Mn2O3. The energies of various

First-principles studies of the atomic, electronic and magnetic structure of alpha-MnO2 (cryptomelane)

July 4, 2012

Author(s)

Eric J. Cockayne, Lan (. Li

First-principles density functional theory calculations are used to investigate alpha-MnO2, a structure containing a framework of corner and edge sharing MnO6 octahedra with tunnels in between. Calculations show that placing additional species, such as K+

Carbon Storage Properties of OMS-2 Manganese Oxide

April 10, 2012

Author(s)

Lan (. Li, Eric J. Cockayne, Laura Espinal, Winnie K. Wong-Ng

Manganese oxide OMS-2 material, also known as alpha-MnO2, exhibits CO2 sorption hysteresis at pressures > 7 bar. Our experiments show that the hysteretic behavior strongly depends on time, temperature and pressure. To understand the atomic structures and

Time dependent CO2 sorption hysteresis in a one-dimensional microporous octahedral molecular sieve

April 6, 2012

Author(s)

Laura Espinal, Winnie K. Wong-Ng, Andrew J. Allen, Daniel W. Siderius, Chad R. Snyder, Eric J. Cockayne, Lan (. Li, James A. Kaduk, Anais E. Espinal, Steven L. Suib, Chun Chiu

A critical challenge in the development of novel carbon capture materials with engineered porous architectures is to understand and control the phenomenon of sorption hysteresis, whereby the path to adsorption of gas molecules by the porous host differs

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