The Kitchin Research GroupChemical Engineering at Carnegie Mellon University |
Posted March 24, 2014 at 02:30 PM | categories: news | tags:
This fellowship was established with the generous donation of Dr. H. William and Ruth Prengle to provide tuition for graduate students with outstanding academic records.
Congratulations Mehak!
Copyright (C) 2014 by John Kitchin. See the License for information about copying.
Org-mode version = 8.2.5h
Posted February 28, 2014 at 01:44 PM | categories: news | tags:
The Dowd Fellowship is awarded to a faculty member in engineering to recognize educational contributions and to encourage the undertaking of an educational project such as textbook writing, educational technology development, laboratory experience improvement, educational software, or course and curriculum development.
Professor Kitchin was recognized for his work in creating the dft-book , pycse , and their integration into courses. These resources notably integrate technical narrative text, equation, images along with code and the output. He is continuing to develop these resources and similar materials for a new Master's course in chemical reaction engineering.
Copyright (C) 2014 by John Kitchin. See the License for information about copying.
Org-mode version = 8.2.5h
Posted February 20, 2014 at 03:08 PM | categories: publication, news | tags:
A collaborative paper with our colleagues at NETL and U. Pitt. was just accepted in RSC Advances
cite:thompson-2014-co2-react!
#+BEGINSRC: :tangle /tmp/extract-bib269688VI.bib @Article{thompson-2014-co2-react, author = {Thompson, Robert L. and Albenze, Erik and Shi, Wei and Hopkinson, David and Damodaran, Krishnan and Lee, Anita and Kitchin, John and Luebke, David Richard and Nulwala, Hunaid}, title = {\ce{CO_2} Reactive Ionic Liquids: Effects of functional groups on the anion and its influence on the physical properties}, journal = {RSC Adv.}, year = 2014, pages = "-", publisher = {The Royal Society of Chemistry}, doi = {10.1039/C3RA47097K}, url = {https://doi.org/10.1039/C3RA47097K }, abstract = "Next generation of gas separation materials are needed to alleviate issues faced in energy and environmental area. Ionic liquids (ILs) are promising class of material for CO2 separations. In this work{,} CO2 reactive triazolides ILs were synthesized and characterized with the aim of developing deeper understanding on how structural changes affect the overall properties for CO2 separation. Important insights were gained illustrating the effects of substituents on the anion. It was found that substituents play a crucial role in dictating the overall physical properties of reactive ionic liquids. Depending upon the electronic and steric nature of the substituent{,} CO2 capacities between 0.07-0.4 mol CO2/mol IL were observed. Detailed spectroscopic{,} CO2 absorption{,} rheological{,} and simulation studies were carried out to understand the nature and influence of these substituents. The effect of water content was also evaluated{,} and it was found that water had an unexpected impact on the properties of these materials{,} resulting in an increased viscosity{,} but little change in the CO2 reactivity." } #+ENDSRC
Copyright (C) 2014 by John Kitchin. See the License for information about copying.
Org-mode version = 8.2.5h
Posted February 06, 2014 at 04:04 PM | categories: news | tags:
Identifying Potential BO2 Oxide Polymorphs for Epitaxial Growth Candidates, by Prateek Mehta, Paul A. Salvador, and John R. Kitchin http://pubs.acs.org/doi/full/10.1021/am4059149
Transition metal dioxides (BO2) exhibit a number of polymorphic structures with distinct properties, but the isolation of different polymorphs for a given composition is carried out using trial and error experimentation. We present computational studies of the relative stabilities and equations of state for six polymorphs (anatase, brookite, rutile, columbite, pyrite, and fluorite) of five different BO2 dioxides (B = Ti, V, Ru, Ir, and Sn). These properties were computed in a consistent fashion using several exchange correlation functionals within the density functional theory formalism, and the effects of the different functionals are discussed relative to their impact on predictive synthesis. We compare the computational results to prior observations of high-pressure synthesis and epitaxial film growth and then use this discussion to predict new accessible polymorphs in the context of epitaxial stabilization using isostructural substrates. For example, the relative stabilities of the columbite polymorph for VO2 and RuO2 are similar to those of TiO2 and SnO2, the latter two of which have been previously stabilized as epitaxial films.
As with other recent papers, the supporting information file contains embedded data files that enable the reproduction of the data and figures in the paper.
Copyright (C) 2014 by John Kitchin. See the License for information about copying.
Org-mode version = 8.2.5h
Posted December 13, 2013 at 10:50 AM | categories: news | tags:
Updated January 16, 2014 at 08:04 PM
Three new M.S. students have joined the Kitchin Research Group! We are pleased to welcome Wenqin You, Meiheng Lu, and Nitish Govindarajan!
Wenqin will work on modeling CO2 capture processes, Meiheng will work on a data sharing project, and Nitish will use density functional theory to model oxide materials relevant to SOFCs and CO2 conversion.
Copyright (C) 2014 by John Kitchin. See the License for information about copying.
Org-mode version = 8.2.5c