Publications/2018: Difference between revisions

Revision as of 11:23, 13 June 2018

Sanjiv K. Jha, Michael Roth, Guido Todde, J. Paige Buchanan, Robert D. Moser, Manoj K. Shukla, and Gopinath Subramanian. "First-Principles Study of the Interactions between Graphene Oxide and Amine-Functionalized Carbon Nanotube" The Journal of Physical Chemistry C 2018 122 (2), 1288-1298 doi:10.1021/acs.jpcc.7b07502

Schmidt, Bjorn V. and Schaefer, Jacob. "Ecological and landscape effects on genetic distance in an assemblage of headwater fishes". Ecology of Freshwater Fish 2018 27, 617-631 doi:10.1111/eff.12375

Schmidt, B. V. and Schaefer, J. F. "Comparative genetic isolation patterns for multiple headwater fishes in three geographic regions". Journal of Fish Biology 2018 92, 1090-1109 doi:10.1111/jfb.13570

Subramanian, Gopinath "Parallel Replica Dynamics of Bead‐Spring Elastomers at Low Strain Rates". Macromolecular Theory and Simulations. In Press. doi:10.1002/mats.201800010

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+* [mailto:sjha@samford.edu Sanjiv K. Jha], Michael Roth, Guido Todde, J. Paige Buchanan, Robert D. Moser, Manoj K. Shukla, and [mailto:gopinath.subramanian@usm.edu Gopinath Subramanian]. "First-Principles Study of the Interactions between Graphene Oxide and Amine-Functionalized Carbon Nanotube" ''The Journal of Physical Chemistry C'' 2018 122 (2), 1288-1298 doi:[//doi.org/10.1021/acs.jpcc.7b07502 10.1021/acs.jpcc.7b07502]
+* Schmidt, Bjorn V. and Schaefer, Jacob. "Ecological and landscape effects on genetic distance in an assemblage of headwater fishes". ''Ecology of Freshwater Fish'' 2018 27, 617-631 doi:[//doi.org/10.1111/eff.12375 10.1111/eff.12375]
+* Schmidt, B. V. and Schaefer, J. F. "Comparative genetic isolation patterns for multiple headwater fishes in three geographic regions". ''Journal of Fish Biology'' 2018 92, 1090-1109 doi:[//doi.org/10.1111/jfb.13570 10.1111/jfb.13570]
 * [mailto:gopinath.subramanian@usm.edu Subramanian, Gopinath] "Parallel Replica Dynamics of Bead‐Spring Elastomers at Low Strain Rates". ''Macromolecular Theory and Simulations''. In Press. doi:[//doi.org/10.1002/mats.201800010 10.1002/mats.201800010 ]
-** A new application of the recently developed superbasin‐parallel replica (ParRep) method is presented. As a demonstration of this new application, mechanical properties of elastomeric networks of Lennard‐Jones polymer chains are calculated. In this application, superbasin boundaries are placed at locations in phase space corresponding to chain breakage. It is shown that placing superbasin boundaries at this natural location satisfies the prerequisites for using superbasin‐ParRep, and for the simulations conducted, leads to a near‐ideal scaling of wall clock time with the number of replicas, thereby demonstrating the potential for a drastic extension of simulation timescales for this class of systems.
-* [mailto:sjha@samford.edu Sanjiv K. Jha], Michael Roth, Guido Todde, J. Paige Buchanan, Robert D. Moser, Manoj K. Shukla, and [mailto:gopinath.subramanian@usm.edu Gopinath Subramanian]. "First-Principles Study of the Interactions between Graphene Oxide and Amine-Functionalized Carbon Nanotube" ''The Journal of Physical Chemistry C'' 2018 122 (2), 1288-1298 doi:[//doi.org/10.1021/acs.jpcc.7b07502 10.1021/acs.jpcc.7b07502]
-** We applied plane-wave density functional theory to study the effects of chemical functionalizations of graphene and carbon nanotube (CNT) on the properties of graphene–CNT complexes. The functionalizations of graphene and CNT were modeled by covalently attaching oxygen-containing groups and amines (NH2), respectively, to the surfaces of these carbon nanomaterials. Our results show that both dispersion energy and hydrogen bonding play crucial roles in the formation of complexes between graphene oxide (GO) and CNT–NH2. At a lesser degree of functionalization, the interaction energies between functionalized graphene and CNT were either unchanged or decreased, with respect to those without functionalization. Our study indicated that the gain or loss of interaction energy between graphene and CNT is a competition between two contributions: dispersion energy and hydrogen bonds. It was found that the heavy functionalization of graphene and CNT could be a promising route for enhancing the interaction energy between them. Specifically, the carboxyl-functionalized GO produced the greatest increase in the hydrogen bond strength relative to the dispersion energy loss. The influence of Stone–Wales defects in CNT on the computed interaction energies was also examined. The computed electron density difference maps revealed that the enhancement in the interaction energy is due to the formation of several hydrogen bonds between oxygen-containing groups of GO and NH2-groups of CNT. Our results show that Young’s moduli of carbon nanomaterials decrease with the increasing concentration of functional groups. The moduli of GO–CNT–NH2 complexes were found to be the averages of the moduli of their constituents.