THEORY AND

COMPUTATION ON
POLYMER
Jaka Fajar Fatriansyah
DTMM UI
2017
 What is Theory?
Theory is the way to explain
physical phenomena through the
language of mathematics which we
know as model
Theory/Computation is related
tightly with experiments. As
Einstein said that “

What is Computation?
Computation is the way to solve
very complicated theory/model
which can not be solved
analytically.

Every scientist know that, in popular scientific

magazine such as ( Nature, Science) experiment
is shown along with theory/computation)
Theory/Computation sets
rules for experiment. Which
experiment can be done or
experiment can not be done.
Experiment sets validation for
experiment. It assumes that if
experiment can’t prove if theory
is wrong then the theory is not
wrong.

However, theory shows the general

idea how a phenomenon works which
experiment can’t. It also makes
experimentalist life easier
 does Theory/Computation make See this bungee jumper pain
experimentalist (or the object) life
easier? YES IT DOES

Experimentalist wants to measure the velocity

I am 60 kg and
of bungee jumper with different mass. I am safe

Medical studies have established that a

I am 70 kg and
bungee jumpers chances of sustaining a I am not fine
significant vertebrae injury increase
significantly if the free-fall velocity
exceeds 36 m/s after 4 s of free fall.
I am 90 kg and
I am choked

Should experimentalist ask these poor people to jump as they wish?

NO, the experimentalist will
be ended in jail and that poor
man will be hospitalized

HEY, theorist have a better

idea. They just calculate with
the theory they made

AND the computationalist have much more better idea.

This equation will be difficult!! Lets use computation to
solve that!!
Now its better doing this than this 

You just need this

to validate theory

No need to do

No need to do
WHAT IS POLYMER IN THE EYE OF
COMPUTATIONIST ?
• Polymer is collection of smaller
molecules which are jointed like a
chain and form very long
structure.
• How we define polymer
mathematically? Of course it
cannot be exact. It needs a
statistics
Most famous and simple
model of polymer are
Freely jointed chain
model and Kuhn model.
How to model polymer system?

It is impossible to calculate interaction of polymer molecules one by one.

Thats why we need coarse-graining technique

Atomic/Mole- COARSE Macroscopic

cular Scale GRAINING Scale

Too complicated Simple yet capture the physics Too Rough

WE NEED GOOD MATH AND STATISTICS

 Computational Method

dissipative particle dynamics (DPD), Brownian

Molecular Dynamics dynamics (BD), lattice Boltzmann (LB), dynamic
Finite Element
density functional theory (DDFT), and time- Method
dependent Ginzburg-Landau (TDGL) theory

Atomic Scale Mesoscale Macroscale

 Systematic Coarse-Graining Methods

The problem starts from here Systematic coarse-graining strategies attempt to extend
the length and time scales of atomistic MD simulations by
replacing several atoms with a single super atom and thus
reducing the degrees of freedom.

A serious problem with polymeric materials in

a sequential multiscale scheme is that the
coarse-graining method from atomistic scale
to mesoscale or from mesoscale to macroscale
is not a straightforward procedure.
Pictorial overview of the intercalation of poly(vinyl alcohol)
chains in a clay tactoid. Suter et. al
Snapshots of the clay platelets with time experiencing various flow directions.
What we do in DTMM

• We try to compute/model solidification on polymer.

• Why is this important?

In the extruder or injection molding, solidification and cooling rate
affects degree of crystallinization.

• What technique we use?

We use phase field mesoscale
modelling. It is usually used for
metal solidification by
represents melt and solid state
on a binary number.
Phase Field Modelling
What is phase field theory?

The phase of the system is represented

by number between 0 and 1 for binary
phase

Starting from definition of free energy

Remember, equation always
tells a story
By deriving the equation we will get

with final eq.

How to define the grid
Algorithm
Parameter :
SIMULATION RESULTS

Cooling rate 6 C/min

SIMULATION RESULTS
SEKIAN DAN TERIMA KASIH