** STILL UNDER
CONSTRUCTION, THE CONTENT WILL BE UPDATED AND EXTENDED **
Computer resources used
in this group include resources obtained through NSF/IMR0414903 and from the
Louisiana Optical Network Initiative (LONI) 

RESEARCH PROJECTS 

Nanoparticle delivery to tumor tissue 

A blood vessel
section is represented as a cylinder and a single pore is added to it. Nanoparticles are assumed to move dragged by the plasma but is also
animated with Brownian motion due to collisions with other particles. Thus, a monte carlo approach is implemented where the particles moves a
distance consistent with the velocity profile of the fluid, plus a random
displacement due to Brownian motion.
Near the pore, a drift current push particles into the pore. This model can predict the delivery
efficiency as a function of blood pressure, pressure gradient across the
pore, nanoparticle concentration in blood, speed
profile, nanopore size, blood vessel radius, and nanoparticle radius.
Some of the main results indicate that the delivery of nanoparticle increases with blood pressure and particle
concentration but it is more sensitive to the later, however, the percentage
of nanoparticles delivered, decreases with
increasing concentration, this is an interesting results that need to be
experimentally verified. This work is supported by the Louisiana
Alliance for Simulated Guided Materials Applications LASiGMA 


Conductive Polymers 


We use a quantum chemistry techniques to calculate a number of
electronic and geometrical properties of oligomers
and polymers. The main approach
consists on calculating these properties as a function of the number of units
in the oligomer and use extrapolation techniques to
infer the corresponding property of the polymers. One of the main findings is that the
extrapolation criteria depends on the method used to
optimize the oligomer’s geometry. Particularly, we found that if semiempirical geometries are used, the HLG converges to
within experimentally measured band gap when a HLG vs. the inverse of number
of monomers, is extrapolated using a linear function. Instead, when DFT geometries (using the
hybrid B3PW91 functional) are used, the HLG extrapolates o the band gap when
an exponential function of the number of units is used instead. This work was partially supported by the
Louisiana Board of Regents and NSF through grants NSF(2008)PFund106 and LEQSF(200912)RDA27

