Morgan Advanced Materials Carbon Lecture Series (Virtual)

Fall Semester 2021

REGISTRATION REQUIRED for each lecture. A Zoom link will be provided once registered.

Friday, September 17, 2021 / 3:00-4:30pm EST
Dr. Ryan M. Paul
Carbon Materials Scientist
Oak Ridge National Laboratory, USA
Presentation: “125 Years of Synthetic Graphite (1896 – 2021)”

Friday, October 22, 2021 / 12:00-1:30pmpm EST
Dr. Nikhil Koraktar
John A. Clark and Edward T. Crossan Chair Professor, Mechanical, Aerospace and Nuclear Engineering, and the Department of Materials Science and Engineering
Rensselaer Polytechnic Institute, Troy, New York USA
Presentation: “Porous Graphene Networks for Lithium-Ion Battery Anodes"

Friday, November 19, 2021 / 12:00-1:30pmpm EST   REGISTER
Dr. Adri van Duin
Distinguished Professor
Department of Mechanical Engineering
The Pennsylvania State University, University Park, PA USA
Presentation: “Atomistic-scale simulations of realistic, complex, reactive carbon materials: the ReaxFF reactive force field and its applications"

 


Friday, November 19, 2021 / 12:00-1:30pm EST
Dr. Adri van Duin
Distinguished Professor
Department of Mechanical Engineering
The Pennsylvania State University, University Park, PA USA
Presentation: “Atomistic-scale simulations of realistic, complex, reactive carbon materials: the ReaxFF reactive force field and its applications"

Abstract: 

The ReaxFF method provides a highly transferable simulation method for atomistic scale simulations on chemical reactions at the nanosecond and nanometer scale. It combines concepts of bond-order based potentials with a polarizable charge distribution.

Since its initial development for hydrocarbons in 20011, we have found that this concept is transferable to applications to elements all across the periodic table, including all first-row elements, metals, ceramics and ionic materials2.  For all these elements and associated materials, we have demonstrated that ReaxFF can accurately reproduce quantum mechanics-based structures, reaction energies and reaction barriers, enabling the method to predict reaction kinetics in complicated, multi-material environments at a relatively modest computational expense. At this moment, over 1000 publications including ReaxFF development of applications have appeared in the open literature, and the ReaxFF code – as implemented in LAMMPS, ADF, or in standalone-format – has been distributed around the world.

This presentation will describe the current concepts of the ReaxFF method, and the current status of the various ReaxFF codes, including parallel implementations and acceleration methods. Also, we will present and overview of recent and past applications to complex carbon materials, including the synthesis of carbon fibers3 and carbon nanotubes4, carbon-based anodes in batteries5 and reactions of carbon surfaces during chemical vapor deposition6.

REFERENCES:

[1] van Duin, A. C. T., Dasgupta, S., Lorant, F., and Goddard, W. A., 2001. ReaxFF: A reactive force field for hydrocarbons. Journal of Physical Chemistry A 105, 9396-9409.
[2] Senftle, T., Hong, S., Islam, M., Kylasa, S.B., Zheng, Y., Shin, Y.K., Junkermeier, C., Engel-Herbert, R., Janik, M., Aktulga, H.M., Verstraelen, T., Grama, A.Y. and van Duin, A.C.T. (2016) The ReaxFF Reactive Force-field: Development, Applications, and Future Directions. Nature Computational Materials 2, 15011.
[3] Mao, Q., Rajabpour, S., Kowalik, M. and van Duin, A.C.T. (2020) Predicting cost-effective carbon fiber precursors: Unraveling the functionalities of oxygen and nitrogen-containing groups during carbonization from ReaxFF simulations. Carbon 159, 25-36.
[4]  Neyts, E.C., van Duin, A.C.T. and Bogaerts, A. (2011) Changing Chirality during SWNT Growth: a Reactive Molecular Dynamics Study. Journal of the American Chemical Society 133, 17225-17231.
[5] Hossain, M.J., Pawar, G., Liaw, B., Gering, K.L., Dufek, E.H. and van Duin, A.C.T. (2020) Lithium-electrolyte solvation and reaction in the anode/electrolyte interface of a lithium-ion battery: A ReaxFF reactive force field study. Journal of Chemical Physics 152, 184301.
[6] Rajabpour, S., Mao, Q., Nayir, N., Robinson, J. and van Duin, A.C.T. (2021) Development and Applications of ReaxFF Reactive Force Fields for Group-III Gas-Phase Precursors and Surface Reactions with Graphene in MOCVD Synthesis Journal of Physical Chemistry 125, 10747-10758.

 

Bio:

Professor Adri van Duin was recently promoted to Distinguished Professor at Penn State’s Department of Mechanical Engineering. He holds an undergraduate degree in Chemistry (with Chemical Engineering focus) from the University of Amsterdam, and a Ph.D. degree in Chemistry (with Organic Geochemistry and Oil Formation focus) from the Delft University of Technology. Between 1997 and 2002 he worked at the University of Newcastle upon Tyne, where he performed molecular dynamics simulations on wettability and phase partitioning related to oil migration. Professor van Duin is the recipient of multiple awards and honours, including the following:

  • Awarded Marie Curie and Royal Society Fellowships in Newcastle, UK.
  • 1999-2001: Invented the ReaxFF method, in collaboration with Prof. Bill Goddard's group at Caltech.
  • In 2002 joined Prof. Goddard's group at Caltech as the Director of Force Field Simulations.
  • 2008: Joined the Department of Mechanical and Nuclear Engineering at Penn State as Associate Professor.
  • Fall 2013: Became co-founder and CTO of RxFF Consulting, a company that consults for the development and application of ReaxFF force fields.
  • Fall 2014: Courtesy appointment as Associate Professor in Chemical Engineering at Penn State.
  • January 2015: Director of Material Computation Center at Penn State.
  • January 2015: Awarded Kenneth Kuan-Yun Kuo Early-Career Professorship.
  • Spring 2015: Promoted to Professor.
  • Spring 2016: Courtesy appointment as Professor in Engineering Science and Mechanics at Penn State.
  • Spring 2018: Courtesy appointment as Professor in Chemistry at Penn State.
  • Spring 2018: Courtesy appointment as Professor in Materials Science and Engineering at Penn State.
  • January 2021: Promoted to Distinguished University Professor.

Currently Prof. van Duin leads a research group of around 18 people – 10 Ph.D. students and 8 postdoctoral scientists.

Prof. van Duin is the inventor and main developer of the ReaxFF reactive force field method. The ReaxFF method enables large scale fully reactive, nanosecond-scale molecular dynamics simulations on complex materials, and has found extensive applications in fields as diverse as energy storage, hydrocarbon reactions, carbon fiber precursor conversion, surface functionalization, materials failure, and many others. Dr. van Duin has published over 500 journal papers (over 425 ReaxFF-related) and has distributed the ReaxFF code to over 2500 university and industrial research groups all over the world. He currently has about 33,000 citations with an h-Index of 89.

 

Registration is open.

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