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SUMMARY:From Novel Fuels to NanoParticle Formation: a Multiscale Computati
 onal Approach - Dr. Angela Violi from University of Michigan\, USA
DTSTART:20080605T150000Z
DTEND:20080605T160000Z
UID:TALK12440@talks.cam.ac.uk
CONTACT:Vanessa Blake
DESCRIPTION:The process of combustion is the dominant pathway through whic
 h mankind continuously injects particulate matter into the atmosphere. The
 se combustion-generated particles are present not only in very large amoun
 ts\, but they are produced\, at the smallest scale\, in the form of cluste
 rs with nanometric dimensions. Although the total mass of particulate emis
 sions has been significantly reduced with improvement of combustion effici
 ency and emissions control systems\, the very small nanoparticles are exce
 edingly difficult to control by the emission systems typically installed o
 n vehicles. In addition\, the current emissions regulations are mass-based
  and do not address the presence of nanoparticles. Predictive models of na
 noparticle formation and oxidation that provide detailed chemical structur
 es of the particles currently do not exist\, a fact that greatly limits ou
 r ability to control this important chemical process. The objectives of th
 is work are focused on gaining a clear understanding of the chemical and p
 hysical processes occurring during the formation of carbon nanoparticles i
 n combustion conditions and their fate in the environment. Starting from t
 he chemistry of novel fuels\, including esters\, the primary focus is to p
 rovide a detailed multi-scale characterization of nanoparticle formation i
 n combustion environments\, through the use of novel simulation methodolog
 ies operating across disparate (spatial/temporal) regimes. The use of ab i
 nitio simulations to describe the reaction pathways for the breakdown of t
 he fuel molecules\, together with atomistic models\, such as Molecular Dyn
 amics simulations\, allow us to follow the transformations that occur from
  fuel decomposition to nanoparticle formation in a chemically specific way
 \, thereby providing information on both the chemical structure and the co
 nfiguration of the nanoparticles and their agglomeration. This approach es
 tablishes a connection between the various time scales in the nanoparticle
  self-assembly problem\, together with an unprecedented opportunity for th
 e understanding of the atomistic interactions underlying carbonaceous nano
 particle structures and growth. Preliminary results will also be given fro
 m atomistic-scale simulations of the nanoparticles interacting with model 
 cell membranes. 
LOCATION:Lecture Theatre 1\, Department of Chemical Engineering
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