Month: December 2016

Featured Group of the Month: Dr. Kristen Fichthorn

Meet the Fichthorn Lab.

fichthornlabgroup1

(Left to Right) Xiangyi Kong, Jenwarin Narukatpichai, Tonnam Balankura, Xin Qi, David Kalb, Dr. Kristen Fichthorn,
Alan Ng, Shih-Hsien Liu, Mert Yigit Sengul, Tianyu Yan, Zihao Chen

We have asked each member of our lab to share a bit about themselves. Learn more about our team’s research, publications, collaborations and hobbies.

Xiangyi Kong

My research is the computational study of nanoparticle self-assembly. Self-assembly can be a very powerful method to organize nanoparticles into the structures we desire. Theoretical studies can help us get a better understanding of this process and provide us with ideas of how to control it. Currently, I am constructing a coarse-grained model of the system of silica-coated Au nanowires assembled over a gold stripe and perform Monte-Carlo simulation of the assembly process. We expect that, beyond reproducing the experimental assembly pattern, this model can help predict new patterns of interest.

Tonnam Balankura

My research focuses on modeling the solution-phase synthesis of metal nanocrystals to understand their shape-control mechanism. Metal nanocrystals can form unique shapes such as nanocubes, nanowires and nanoplates. Although numerous syntheses can be found in the literature, the atomistic understanding of their shape-control mechanism remains elusive.

I use multi-scale modeling tools to advance our knowledge of the shape-control machinery and the interfacial phenomena involved in nanocrystal growth. Collaborating closely with Zhifeng Chen from Prof. Robert Rioux’s group, they bring my theoretical knowledge to life.

In my spare time, I enjoy dancing, cooking, eating and coding. I also participate in Penn State’s hip-hop dance club, “RAM Squad.” We are a group of friends that just can’t stop dancing! You can read more about my dance hobby on Her Campus, where I was featured as a campus celebrity.

Publications:

Conference Presentations:

  • American Institute of Chemical Engineers Annual Meeting. San Francisco, CA. 2016. Kinetic Influence of Polyvinylpyrrolidone in the Shape-Control Mechanism of Ag Nanocrystal Synthesis.
  • Materials Research Society Annual Meeting. Boston, MA. 2015. Molecular insights into how nanoparticles are grown into specific shapes.

Xin Qi

The goal of my project is to use molecular dynamic simulations to understand the mechanisms of shape-controlled nanocrystal growth, and ultimately to predict effective structure-directing agents before experimental testing. In my spare time, I love crafting and baking lovely, sweet treats.

Publications:

  • How Structure-Directing Agents Control Nanocrystal Shape: Polyvinylpyrrolidone-Mediated Growth of Ag Nanocubes, Link: http://pubs.acs.org/doi/abs/10.1021/acs.nanolett.5b04204
  • Obtaining the solid-liquid interfacial free energy via multi-scheme thermodynamic integration: Ag-ethylene glycol interfaces, Link: http://scitation.aip.org/content/aip/journal/jcp/145/19/10.1063/1.4967521

Conference Presentations:

  • Gordon Conference, Crystal Growth and Assembly, University of New England, ME, Jul. 2015
  • Material Research Society, Boston, MA, Dec. 2015
  • AIChE Annual Meeting, San Fransisco, CA, Nov. 2016.

Shih-Hsien Liu

My research project is multiscale modeling [density-functional theory (DFT) and molecular dynamics (MD)] of the solution-phase syntheses of Au and Cu nanocrystal catalysts mediated by polyvinylpyrrolidone (PVP) and hexadecylamine (HDA) organic capping agents, respectively. This project aims at resolving structure-property relationships of PVP and HDA on Au and Cu surfaces respectively with DFT as well as MD to predict optimal parameters in the synthesis process.

I collaborated with Dr. Wissam Saidi, an Associate Professor of Mechanical Engineering and Materials Science at the University of Pittsburgh, to analyze electronic structures and the implicit solvent effect of PVP on Au surfaces.

In my free time, I jog and weight train to maintain my body strength and fitness. I also like photography, stargazing and enjoying the beautiful scenery of Happy Valley, Pennsylvania.

Publications:

  • “Self-Assembled Monolayer Structures of Hexadecylamine on Cu Surfaces: Density-Functional Theory” Liu, S.-H.; Balankura, T.; Fichthorn, K. A. Physical Chemistry Chemical Physics 2016, 18 (48), 32753-32761.http://pubs.rsc.org/en/content/articlelanding/2016/cp/c6cp07030b
  • “Synthesis of {111}-Faceted Au Nanocrystals Mediated by Polyvinylpyrrolidone: Insights from Density-Functional Theory and Molecular Dynamics” Liu, S.-H.; Saidi, W. A.; Zhou, Y.; Fichthorn, K. A. The Journal of Physical Chemistry C 2015, 119 (21), 11982-11990.http://pubs.acs.org/doi/abs/10.1021/acs.jpcc.5b01867

Conference Presentations:

  • “PVP Facilitates {111}-Faceted Au Nanocrystals Formation: Insights from DFT and MD” TechConnect World Innovation Conference, Washington, D.C., Jun. 14-17, 2015.
  • “Shape-Selective Synthesis of Au Nanoparticles: The Role of PVP” American Institute of Chemical Engineers Annual Meeting, San Francisco, CA, Nov. 3-8, 2013.
  • “First-Principles Calculations of the Role of PVP in the Controlled Synthesis of Au Nanostructures” American Physical Society March Meeting, Baltimore, MD, Mar. 18-22, 2013.