Dr. Alexander published a perspective paper in a new open access journal, Physchem entitled “Toward Computational Accuracy in Realistic Systems to Aid Understanding of Field-Level Water Quality Issues”, published as part of the special issue Physical Chemistry Perspectives for the New Decade. Work described in the paper was supported by the National Science Foundation and CROMIUM. The paper can be accessed here.
Dr. Alexander published a paper in one of the leading open-access journals for Chemistry content, Molecules entitled “Methyl-cyclohexane methanol (MCHM) isomer-dependent binding on amorphous carbon surfaces”. This paper investigates the hypothesis that differences in the MCHM isomer binding to carbonaceous filter media, combined with seasonal water temperatures, resulted in MCHM again entering the drinking water system in WV months after the Jan 2014 MCHM spill was “cleaned up”. The work was supported by the National Science Foundation and CROMIUM. The paper can be accessed here.
Dr. Alexander published a paper in the Journal of Mathematical Chemistry entitled “Performance of a rigid rod statistical mechanical treatment to predict monolayer ordering: a study of chain interactions and comparison with molecular dynamics simulation”. This paper investigates whether a very simple statistical mechanics model can capture details of organic surface structures with similar accuracy of more expensive molecular dynamics approaches. The work was supported in part by a UofM College of Arts and Sciences Faculty Research Grant and CROMIUM. The paper can be accessed here.
The first paper resulting from our NSF and USGS sponsored workshop Fostering Advances in Water Resource Protection and Crisis Communication, Lessons Learned from Recent Disasters held in response to the 2014 Elk River and Dan River water contamination events has been published in the Journal of Environmental Quality! The workshop was held to convene the community of researchers investigating these disasters that impacted water resources, consolidate and disseminate lessons learned on the science and risk communications of these and other disasters impacting water resources, and identify future research needs. The paper entitled “Enabling Science Support for Better Decision-Making when Responding to Chemical Spills” was co-authored by researchers at West Virginia University, Virginia Tech, Utah State, USGS, Purdue, and Dr. Alexander and Dr. DeYonker of the UofM. The paper can be accessed here.
Dr. Alexander, Dr. DeYonker, and UofM undergraduate Katherine Charbonnet have published a paper in Physical Chemistry Chemical Physics entitled “Dipole moments of trans-and cis-(4-methylcyclohexyl) methanol (4-MCHM): obtaining the right conformer for the right reason”. This paper details the importance of choosing an appropriate level of quantum chemical methodology, and the need for conformational averaging, in determining fate and transport properties. It is the second of many papers that will come out of our NSF-funded work in response to the Elk River chemical spill in Jan. 2014. The paper can be accessed here.
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Kinematics and dynamics of gas/organic surface energy exchange We have extensive experience in studies of collisions of gas phase species with organic self-assembled monolayers. Molecular beam scattering experiments in ultra high vacuum environments are complemented with molecular dynamics simulations of the same processes. The combination of experimental and computational approaches yields synergistic outcomes that add to our understanding of gas/surface…
Analytical Potential Energy Surface Development We use high level ab initio quantum chemical data to derive analytical potential energy functions for use in molecular dynamics simulations.
Surface Modification of Next-Gen Implant Materials In collaboration with the Sabri Lab (UM Physics) we are developing peptidyl surface coatings to tune the biocompatibility of silica aerogel materials that are destined to become scaffolds for neuronal regrowth.
