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Field-Based Simulations of

Polymers

The Effect of Composition on the Order-

Disorder Transition of Polymers

Faculty Lab: Glenn Fredrickson

Lab Mentor: Erin Lennon

Interns:

Maria Ledezma

Miguel Oviedo

Erik Sanchez

Dang Tran

Funded by the National Science Foundation


Our Goals

• Understand Polymers.

• Understand the Structure of Block

Copolymers.

• Understand Simulations including

Molecular Dynamics and Field-Based

Simulations.


• What are Polymers

• Why are they

important

• How have they been

used

• Why do we use

them

Polymers


Order-Disorder


Procedure

• Simulations

• Field-Based Simulations

• Program Parameters

– Fractions of a composition

– χ N

• Data


Field-Based Simulations

• Using a computer program

as our lab

• How atoms interact with each

other

• Atomistic model

• Field-Based model

• Discrete model


Simulation Parameters

• χ

N

1


T

– Attractive

– Repulsive

• Fraction of A


Data

1

Polymer A

1

Polymer B

0.8

0.8

Density

0.6

0.4

Density

0.6

0.4

0.2

0.2

10 20 30 40 50

Distance

10 20 30 40 50

Distance

1

Density

0.8

0.6

0.4

A B A

0.2

10 20 30 40 50

Distance


χ N

vs. Fraction of A

9

8

7

χ N

6

5

4

Ordered

order

disorder

3

2

1

Disordered

0

0.00 0.10 0.20 0.30 0.40 0.50 0.60 0.70 0.80 0.90 1.00

Fraction of A


Acknowledgements

• Prof. Glenn Fredrickson

• Lab Mentor Erin Lennon

• August Bosse and the Fredrickson Group

• Ofelia Aguirre, Al Flinck,

and Residential Assistance Staff of the EPSEM

Program

• National Science Foundation

• UCSB

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