ChBE Runners

Congratulations to the ChBE Runners (Team name: Runaway Reactions), who completed the 200+ mile Dixie200 from Atlanta to Birmingham last weekend. Not only did we complete the course, we won the race!  A photo of our team at the finish line is below.

Group photo

Here are two photos of our group taken after a recent group meeting. For a challenge, see if you can identify who is missing in the comments.....

Welcome to Simon Smart

We are happy to welcome Dr. Simon Smart (and his family) to Atlanta. Simon is a Lecturer in the Department of Chemical Engineering at the University of Queensland in Australia, and he is in Atlanta for a 6 month sabbatical.

Simon will be giving the CHBE seminar on Wednesday afternoon at 4pm: http://www.chbe.gatech.edu/hg/item/196471

New papers in J. Phys. Chem. C and Energy Env. Sci.

Congratulations to Shiqiang Hao on the appearance in print of two papers describing work he did in Atlanta before moving to Chicago last year:

Title: First-Principles Models of Facilitating H-2 Transport through Metal Films Using Spillover

Author(s): Hao, Shiqiang; Sholl, David S.

Source: JOURNAL OF PHYSICAL CHEMISTRY C  Volume: 117   Issue: 3   Pages: 1217-1223   DOI: 10.1021/jp3090342   Published: JAN 24 2013

Title: Rapid prediction of hydrogen permeation through amorphous metal membranes: an efficient computational screening approach

Author(s): Hao, Shiqiang; Sholl, David S.

Source: ENERGY & ENVIRONMENTAL SCIENCE  Volume: 6   Issue: 1   Pages: 232-240   DOI: 10.1039/c2ee23180h   Published: JAN 2013

New papers in J. Phys. Chem. Lett. and J. Phys. Chem. C

Two papers from people in our group modeling MOFs have recently been published. Congratulations to Lasse Vilhelmsen, Himanshu Jasuja (from Krista Walton's group) and Ji Zang for the very nice work that is reported in these papers.

Thermodynamics of Pore Filling Metal Clusters in Metal Organic Frameworks: Pd in UiO-66

Lasse B. Vilhelmsen and David S. Sholl

J. Phys. Chem. Lett., Articles ASAP (As Soon As Publishable), pp 3702–3706

Publication Date (Web): November 28, 2012

DOI: 10.1021/jz301806b

Rational Tuning of Water Vapor and CO₂ Adsorption in Highly Stable Zr-Based MOFs

Himanshu Jasuja, Ji Zang, David S. Sholl, and Krista S. Walton

J. Phys. Chem. C, 2012, 116 (44), pp 23526–23532

Publication Date (Web): October 15, 2012

DOI: 10.1021/jp308657x

New paper on diffusion in MOFs

A new paper by Emmanuel and Taku on the quantifying the effects of framework flexibility on molecular diffusion in small pore MOFs is now available:

Quantifying Large Effects of Framework Flexibility on Diffusion in MOFs: CH4 and CO2 in ZIF-8

CHEMPHYSCHEM  Volume: 13   Issue: 15   Pages: 3449-3452

10.1002/cphc.201200529

Congratulations to Emmanuel and Taku on their nice work.

Welcome to Melissa, Erhan, and Ken

We are pleased to welcome Dr. Melissa Lucero, a new postdoc, to our group. Melissa has most recently been in Prof. Gus Scuseria's group at Rice University.

We also offer a slightly belated welcome to two new PhD students, Erhan Atci and Ken Onubogu. Erhan will be working on theoretical modeling of porous materials. Ken, who will be jointly advised by Prof. Krista Walton, will work on experimental studies of MOFs.

It is terrific to have Melissa, Erhan, and Ken join us.