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<p class=MsoNormal><o:p> </o:p></p>
<p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>12<sup>th</sup> March, 2010 at 10am in the ME’s Large
Conference room, room 202, Bldg D1.<o:p></o:p></span></b></p>
<p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></b></p>
<p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Development of the ReaxFF reactive force fields and applications
to combustion, catalysis and material failure. <o:p></o:p></span></b></p>
<p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></b></p>
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src="cid:image003.jpg@01CAC10E.4D77A4F0" align=left hspace=12 v:shapes="Picture_x0020_1"><![endif]><b><span
style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Adri
C.T. van Duin <o:p></o:p></span></b></p>
<p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Associate Professor <o:p></o:p></span></b></p>
<p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Dept of Mechanical and <o:p></o:p></span></b></p>
<p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Nuclear<o:p></o:p></span></b></p>
<p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Engineering<o:p></o:p></span></b></p>
<p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Pennsylvania State University <o:p></o:p></span></b></p>
<p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></b></p>
<p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></b></p>
<p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Abstract: </span></b><span style='font-size:11.0pt;font-family:
"Calibri","sans-serif";color:#1F497D'>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. <o:p></o:p></span></p>
<p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'><o:p> </o:p></span></p>
<p class=MsoNormal><b><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";
color:#1F497D'>Biography: </span></b><span style='font-size:11.0pt;font-family:
"Calibri","sans-serif";color:#1F497D'>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.</span><o:p></o:p></p>
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