[CCoE Notice] Seminar:Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure

[Lewis, Lindsay R]

12th March, 2010  at 10am in the ME's Large Conference room, room 202,
Bldg D1.

 

Development of the ReaxFF reactive force fields and applications to
combustion, catalysis and material failure. 

 

 Adri C.T. van Duin 

Associate Professor 

Dept of 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 cannot
properly simulate bond dissociation and formation. This talk tries
describe how the traditional, non-reactive FF-concept can be extended
for application including reactive events by introducing bond order/bond
distance concepts and how these reactive force fields can be trained
against QM-data, thus greatly enhancing their reliability and
transferability. Finally, this talk will describe recent applications of
the ReaxFF reactive force fields to a range of materials and
applications, focusing specifically on applications associated with
combustion, catalysis and material failure. 

 

Biography: Adri Duin is an associate proferssor of the department of
mechanical and nuclear engineering at Pennsylvania State University,
Before joining Penn State, he rendered services as Director of Force
Field and Simulation Technology at MSC, California Institute of
Technology. His research areas include development and application of
reactive force fields (ReaxFF). The inventor of a computational method
called reactive force fields (ReaxFF), van Duin's simulations lie
between the highly accurate but computationally expensive quantum
mechanical-based simulations, and the larger scale simulation tools that
describe physical interactions in molecules and materials but cannot
describe chemical reactions in which bonds break and reform. He wants
the students in engineering know, that there is something below
continuum they can use that will take atomistic scale resolution into
account and still be relevant for engineering applications. "That kind
of communication between quantum and force field and force field and
continuum, that is something I would very much like to introduce in
courses to students," van Duin concludes.

 

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