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Clarkson University Researchers' Article on Molecular Simulations Highlighted in MaterialsViews

Clarkson University chemical engineering Ph.D. student Ramaswamy Ishwar Venkatanarayanan is the lead author of an article reporting the use of atomistic simulations for structure -- property correlations in conjugated polymers.

Ramaswamy Ishwar VenkatanarayananThe article was published in the Wiley journal Macromolecular Theory and Simulations and selected to be highlighted on the website MaterialsViews.

MaterialsViews features some of the most interesting and relevant breakthroughs in subject areas including nanotechnology, polymers, energy, electronics, photonics and surfaces. Editors select highlighted articles from some of the top journals in the field.

Conjugated polymers are plastics that are electrically conductive. They have intrinsic conductivity, which means they don't depend on additives -- such as conductive filler particles or salts -- for carrying current.

Conjugated polymers also are electroluminescent and photoactive, and, therefore, constitute the materials of flexible light-emitting diode (LED) displays and solar panels.

In the study, led by Associate Professor of Chemical & Biomolecular Engineering Sitaraman Krishnan of Clarkson's Wallace H. Coulter School of Engineering, the thermal and mechanical properties of two conjugated polymers were predicted using molecular dynamics simulations. The results were compared with empirical data from a comprehensive experimental work involving the synthesis of the polymers and the measurement of their properties.

The computer simulations not only showed good agreement with measurements, but also provided additional molecular insights that are difficult to obtain through experiments. The study demonstrated that atomistic simulations can reliably complement existing tools for computer simulation screening of polymer structures for energy conversion and storage applications.

The article, which is also featured on a cover page of the journal, was co-authored by Clarkson researchers Krishnan, chemical engineering Ph.D. student Arvind Sreeram, Assistant Professor of Mechanical & Aeronautical Engineering Philip Yuya, materials science and engineering Ph.D. student Nimitt Patel, and Chairman of Chemical & Biomolecular Engineering John McLaughlin, as well as Corning research associate Adama Tandia.

Read the Macromolecular Theory and Simulations article at .

Read the MaterialsViews article at .

Clarkson University educates the leaders of the global economy. One in five alumni already leads as an owner, CEO, VP or equivalent senior executive of a company. With its main campus located in Potsdam, New York, and additional graduate program and research facilities in the Capital Region and Beacon, N.Y., Clarkson is a nationally recognized research university with signature areas of academic excellence and research directed toward the world's pressing issues. Through more than 50 rigorous programs of study in engineering, business, arts, education, sciences and the health professions, the entire learning-living community spans boundaries across disciplines, nations and cultures to build powers of observation, challenge the status quo and connect discovery and innovation with enterprise.

Photo caption: Clarkson University chemical engineering Ph.D. student Ramaswamy Ishwar Venkatanarayanan is the lead author of an article on molecular simulations highlighted in MaterialsViews.

[A photograph for media use is available at .]

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