[BNC-Occupants] FW: NNSA PRISM SEMINAR- TODAY- ADRI VAN DUIN

[Salazar, Cynthia S]

From: Bonebrake, Stephanie A
Sent: Friday, June 10, 2011 8:35 AM
To: Bonebrake, Stephanie A
Subject: NNSA PRISM SEMINAR- TODAY- ADRI VAN DUIN
Importance: High


Please distribute as appropriate.







PRISM Seminar Series



Friday, June 10, 2011

3:00 pm

Morgan Burton Center room 129





Adri van Duin

Mechanical and Nuclear Engineering,

Pennsylvania State University



Abstract: While quantum mechanical (QM) methods allow for highly accurate atomistic scale simulations,

their high computational expense limits applications to fairly small systems

(generally smaller than 100 atoms) and mostly to statical, rather than dynamical, approaches.

Force field (FF) methods are magnitudes faster than QM-methods, and as such can be

applied to perform nanosecond-dynamics simulations on large (>>1000 atoms) systems. However,

these FF-methods can usually only describe a material close to its equilibrium state and

as such can not properly simulate bond dissociation and formation.



This lecture will describe how the traditional, non-reactive FF-concept can be extended

for application including reactive events by introducing bond order/bond distance concepts.

Furthermore, it will address how these reactive force fields can be trained against QM-data,

thus greatly enhancing their reliability and transferability. Finally, this lecture will

describe recent applications of the ReaxFF reactive force fields to a wide range of different

materials and applications. These will specifically include applications to combustion,

catalysis and material failure.







Thank you!



Stephanie Bonebrake



Secretary, NNSA PRISM Center

Purdue University

Birck Nanotechnology Center

1205 West State Street

West Lafayette, IN 47907



765-496-6298- phone

765-494-4731- fax

stephb at purdue.edu

www.purdue.edu/discoverypark/prism




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