Check here for the latest happenings in the group.
Hongjun's paper published in special issue of ChemPhysChem
Hongjun Liu's paper entitled "An MD Study of the Applicability of the Walden Rule and the Nernst–Einstein Model for Ionic Liquids" has been published (ChemPhysChem, 2012, 13, 1701-1707 DOI: 10.1002/cphc.201200016). In this paper, Hongjun uses MD simulations of six different ionic liquids to compute ionic conductivities, shear viscosities and self-diffusivities. The simulations suggest that these ionic liquids follow closely the Walden rule, which relates ionic conductivity to fluidity. The computed ionic conductivities agree well with those predicted from the Nernst–Einstein model, suggesting that long-time correlation among ion velocities is small, or that the “ionicity” of these ionic liquids is high.
Yong Zhang's paper on melting point methods is published
Yong's paper entitled "A Comparison of Methods for Melting Point Calculation Using Molecular Dynamics Simulation”, was published in the Journal of Chemical Physics, 2012, 136, 144116. Congratulations!
Hao Wu passes his candidacy exam!
Hao successfully passed his candidacy exam on March 8. Congratulations Hao!
Surya passes his candidacy exam!
Surya successfully passed his candidacy exam on Feb. 2. Congratulations!
Akash and Eliseo join the group
Akash Sharma and Eliseo Rimoldi joined the group this semester as new graduate students. Akash will work jointly with Prof. McCready on the ARPAe refrigeration project and will investigate interfacial mass transfer properties of CO2 and ionic liquids. Eliseo will work on our AFOSR project and will use Monte Carlo methods to study the thermodynamics of these systems. Welcome to the group, Akash and Eliseo!
Neeraj Rai's Faraday Discussions paper is published
Neeraj Rai's paper entitled "Critical behaviour and vapour-liquid coexistence of 1-alkyl-3-methylimidazolium
bis-(trifluoromethylsulfonyl)amide ionic liquids via Monte Carlo simulations" just appeared (Faraday Discussions, 2012, 154, 53-69). In this paper, Neeraj computes the vapor-liquid phase behavior of a series of ionic liquids. He shows that the critical point and enthalpy of vaporization actually decrease with increasing size of the cation, which is opposite that observed with alkanes. This is due to a competition between Coulombic and van der Waals forces. He also shows that at the highest pressures (and temperatures) significant clustering occurs in the vapor phase, but that single ion pairs are the dominant vapor species at lower temperatures and pressures.
Andrew Paluch wins CoMSEF Graduate Student Award at AIChE meeting
Congratulations to Andrew Paluch for winning the 2011 AIChE Computational Molecular Science and Engineering Forum (CoMSEF) graduate student award at the recent AIChE meeting in Minneapolis! The award is intended to "reward significant contributions to research in computational molcular science and engineering by students". Andrew received a plaque and honorarium for his work on using simulations and theory to predict the solubility of complex molecules in solution.
Jindal Shah's paper published in J. Chem. Phys.
Jindal Shah has published a paper in Journal of Chemical Physics that solves several key problems associated with performing Monte Carlo simulations on complex molecules. A simple and easily implemented algorithm is described that enables configurational-bias sampling of molecules containing branch points with endocyclic and exocyclic atoms.
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.