News

Hongjun's paper on molecular dynamics of [C4mim][Tf2N] is published in J. Chem. Phys


Hongjun Liu has published a paper reporting a detailed set of MD simulations geared toward understanding the structural and dynamic features of the ionic liquid [C4mim][Tf2N]. He provides a mechanistic explanation for the reason the larger cation diffuses faster than the smaller anion. Many other properties were computed, including viscosity, vibrational density of states, thermal conductivity, ionic conductivity and heat capacity. Read more about it by clicking here.

The paper was also featured on the J. Chem. Phys. "spotlight" page!

Ed Maginn Named Kaneb Fellow

Ed was chosen to be a Kaneb Faculty Fellow for the 2011-2012 academic year. Each year, the Kaneb Center names eight Faculty Fellows in recognition of their records of teaching excellence. The Fellows hold workshops, discussion groups, and individual consultation to help other faculty improve their teaching. Click here for more information.


Andrew's paper on small molecule solvation using expanded ensemble appears in JCTC

This paper describes how to use expanded ensemble methods to efficiently compute solvation free energies of molecules with intromolecular rotational barriers, such as ibuprofen. Read more at this link:http://pubs.acs.org/doi/abs/10.1021/ct200377w

Be one of the first 50 to download a free copy of the paper at

http://pubs.acs.org/articlesonrequest/AOR-my72IU4yeIxX9S9mEAfJ

Loving Cup Ceremony

At the Faraday Discussion conference in Belfast, Ed participated in the "Loving Cup Ceremony". According to the Royal Society, "The Cup, dating from 1728, is silver and is reputedly by the lady silversmith Heslie Fawdery. It bears a crest of which nothing is known and no inscription was added by the Faraday Society.The Cup is used at Faraday Discussions on the occasion of the Guest Night Dinner to toast the memory of Mr Marlow and the Faraday Division. It is then passed around the assembled company in the traditional manner."

Here's a photo from the ceremony in Belfast with Mario Del Popolo and Hermann Weingartner looking on in amusement.


J.Phys. Chem B paper on IL/water/CO2 published

Marcos' paper on the interface between [C4mim][NTf2] and CO2/water was recently published. Here is the link:

http://dx.doi.org/10.1021/jp203838j


Samir passes comprehensive exam

Samir successfully passed his comprehensive exam last week. Congratulations Samir!

Edward Maginn 2014ed@nd.edu