TITLE:

Modeling the conversion of cellulose to biofuels

DATE:

Friday, October 31st 2014

TIME:

3:30 PM

LOCATION:

GMCS 214

SPEAKER:

Dr. Antonio Redondo. Los Alamos National Laboratory

ABSTRACT:

In

this

seminar

we

will

describe

how

we

can

model

the

conversion

of

cellulosic

materials

to

biofuels.

To

do

this,

we

have

developed

a

coarse-­‐grained

dynamical

model

that

captures

the

key

events

associated

with

the

enzymatic

degradation

of

cellulose.

The

model

accounts

for

the

mobility

and

action

of

a

single

enzyme

as

well

as

for

the

synergy

of

multiple

enzymes

on

a

homogeneous

cellulose

surface.

The

quantitative

description

of

cellulose

degradation

is

calculated

on

a

spatial

model

by

including

free

and

bound

states

of

all

enzymes

with

explicit

reactive

surface

terms

(e.g.,

hydrogen

bond

reformation)

and

corresponding

reaction

rates.

The

dynamical

evolution

of

the

system

is

based

on

physical

interactions

between

enzymes

and

cellulose.

We

will

also

discuss

details

of

the

construction

of

the

interatomic

potentials

used

in

the

model.

HOST:

Dr. Jose Castillo

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