Deoxygenation of Phenolics from Lignin

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Deoxygenation of Phenolics (from Lignin)
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Detailed Atom-Level Simulation of the Water-Oil
Interface
Heng Fan (start date August 2009) and Alberto
Striolo
Oil (decane)
interface
T300K, P1 bar No. of decane molecules 1372 No.
of water molecules 13108 Simulation time 1
ns Force Field (decane) TraPPE (water) SPC/E
water
Results in quantitative agreement with Aldert R.
, Siewert-Jan, J. Phys. Chem. 1993, 97, 9206
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Preliminary Work The Amorphous Silica
Nanoparticle
Details Radius of the silica particle 1.5
nm (measured from the center of the hydrogen
atoms) Particle prepared from crystalline SiO2
(annealed at high T) Unstable Si atoms
removed Non bridging O atoms saturated with
H Result OH Density 4.5 OH /nm2 Force Field
CLAYFF
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Future Work
Simulating single SiO2 nanoparticle at the
water-decane interface to determine contact
angle Determine effect of particle size and
density of OH groups on the contact angle at the
water-decane interface Decoration of the silica
nanoparticle with carbon nanotubes or other
hydrophobic compounds (e.g., short
alkanes) Determination of the contact angle of
the new nanoparticles at the water-decane
interface Comparison with experiments Design of
optimal nanoparticle to stabilize the desired
emulsions