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<p class="MsoNormal"><span style="font-size:13.5pt;font-family:"Arial",sans-serif"><a href="https://www.chee.uh.edu" target="_blank"><span style="color:#C8102E;text-decoration:none"><img border="0" width="600" height="165" style="width:6.25in;height:1.7187in" id="_x0000_i1025" src="https://www.egr.uh.edu/sites/www.egr.uh.edu/files/enews/2022/images/sa_header.png" alt="William A. Brookshire Department of Chemical and Biomolecular Engineering Seminar Series"></span></a><o:p></o:p></span></p>
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<span style="font-size:24.0pt">Surface Science of Shape-Selective Metal Nanocrystal Synthesis from First-Principles</span><span style="font-size:24.0pt;font-family:"Arial",sans-serif"><o:p></o:p></span></p>
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<span style="font-size:20.0pt">Kristen A. Fichthorn</span><span style="font-size:12.0pt;font-family:"Arial",sans-serif"><br>
Professor <br>
Pennsylvania State University<o:p></o:p></span></p>
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<strong><span style="font-size:12.0pt;font-family:"Arial",sans-serif">April 22 2022 | 10:30am Central</span></strong><b><span style="font-size:12.0pt;font-family:"Arial",sans-serif"><br>
<strong><span style="font-family:"Arial",sans-serif">Room L2D2<o:p></o:p></span></strong></span></b></p>
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Or virtually at <a href="https://urldefense.com/v3/__https://uh-edu-cougarnet.zoom.us/j/99200748343__;!!LkSTlj0I!H65xQWiDlSNcuxd6CnUjYE8Yt0xy-_-UPdTGOuQMyck-OC6iZWKsrlHLyJZYD14qsskFCw2qeuwU8djUcfgQiXNwm78$">https://uh-edu-cougarnet.zoom.us/j/99200748343</a><o:p></o:p></p>
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<strong><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:#C8102E">LECTURE ABSTRACT<o:p></o:p></span></strong></p>
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<span style="font-size:12.0pt;font-family:"Times New Roman",serif">A significant challenge in the development of functional nanomaterials is understanding the growth and transformations of colloidal metal nanocrystals. Despite the tremendous strides made in
nanocrystal synthesis science, it is still difficult to achieve high, selective yields in most synthesis protocols. Many aspects of these complex syntheses remain poorly understood and fundamental studies can be beneficial. Since the shapes of metal nanocrystals
are largely governed by phenomena occurring at their surfaces, studies based on principles in surface science are useful.<o:p></o:p></span></p>
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<p class="MsoNormal" style="text-align:justify"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">I will discuss our efforts to understand the growth of Cu and Ag nanocrystals through a multi-scale approach. Using first-principles
density-functional theory (DFT), we confirm experimental hypotheses that several commonly used capping molecules, such as PVP and various alkylamines, could facilitate nanoshape formation through their selective binding to particular crystal facets. To scale
our calculations to the solution phase, we develop a metal-organic many-body force field with high fidelity to DFT. Using the example of the PVP-mediated growth of Ag nanocubes, we employ molecular-dynamics simulations to predict both thermodynamic and kinetic
Wulff shapes of Ag crystals. These studies indicate that the relatively large (100 nm) cubic nanoshapes grown in experiments are kinetic in origin and can originate from differences in the Ag flux to different crystal facets. Fivefold-twinned Ag nanowires
can also be grown in solution with PVP. Our calculations with absorbing Markov chains indicate that Ag nanowires with high aspect ratios, comparable to experiment, arise from surface diffusion. On the other hand, a synergistic interaction between adsorbed
chloride and capping molecules leads to a higher flux of solution-phase cuprous ions to the ends of Cu nanowires and promotes their growth. We also find that surface diffusion can play a significant role in producing chlorine-covered Cu nanowires with high
aspect ratios.<o:p></o:p></span></p>
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<strong><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:#C8102E">SPEAKER BIOSKETCH</span></strong><span style="font-size:12.0pt;font-family:"Arial",sans-serif;color:#C8102E"><o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">Kristen Fichthorn is the Merrell Fenske Professor of Chemical Engineering and a Professor of Physics at the Pennsylvania State University.
She received a B.S. in Chemical Engineering from the University of Pennsylvania and a Ph.D. in Chemical Engineering from the University of Michigan. She spent one year as an IBM Postdoctoral Fellow at the University of California at Santa Barbara before joining
Penn State.<o:p></o:p></span></p>
<p class="MsoNormal" style="text-align:justify"><span style="font-size:12.0pt;font-family:"Times New Roman",serif;color:black">Professor Fichthorn’s research is primarily in multi-scale materials simulation, in which she develops and applies theoretical techniques
ranging from quantum density functional theory to molecular dynamics, Monte Carlo methods, and continuum theories to a diverse array of fundamental problems involving fluid-solid interfaces. Applications lie in nanoscale materials, thin-film and crystal growth,
colloidal assembly, and wetting. In addition to being recognized by Penn State for her outstanding research and teaching, she is the recipient of the NSF Presidential Young Investigator Award (1990), an Alexander von Humboldt Research Fellowship (1998), she
is a Fellow of the American Physical Society (2011), a Fellow of the American Institute of Chemical Engineers (2017), a recipient of the Nanoscale Science and Engineering Forum Award of the American Institute of Chemical Engineers (2019), and a recipient of
the Langmuir Lectureship of the American Chemical Society (2020).<o:p></o:p></span></p>
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<span style="font-size:10.5pt;font-family:"Arial",sans-serif"> <o:p></o:p></span></p>
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<em><span style="font-size:8.5pt;font-family:"Arial",sans-serif">This is an official message sent by the William A. Brookshire Department of Chemical & Biomolecular Engineering.</span></em><span style="font-size:8.5pt;font-family:"Arial",sans-serif"><o:p></o:p></span></p>
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