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Original Title: Poly Comp

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COMPUTATION ON

POLYMER

Jaka Fajar Fatriansyah

DTMM UI

2017

What is Theory?

Theory is the way to explain Theory/Computation is related

physical phenomena through the tightly with experiments. As

language of mathematics which we Einstein said that “

know as model

What is Computation?

Computation is the way to solve

very complicated theory/model

which can not be solved

analytically.

magazine such as ( Nature, Science) experiment

is shown along with theory/computation)

Theory/Computation sets Experiment sets validation for

rules for experiment. Which experiment. It assumes that if

experiment can be done or experiment can’t prove if theory

experiment can not be done. is wrong then the theory is not

wrong.

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

I am 60 kg and

of bungee jumper with different mass. I am safe

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

NO, the experimentalist will

be ended in jail and that poor

man will be hospitalized

idea. They just calculate with

the theory they made

This equation will be difficult!! Lets use computation to

solve that!!

Now its better doing this than 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 • How we define polymer

molecules which are jointed like a mathematically? Of course it

chain and form very long cannot be exact. It needs a

structure. statistics

model of polymer are

Freely jointed chain

model and Kuhn model.

How to model polymer system?

cular Scale GRAINING Scale

Computational Method

Molecular Dynamics dynamics (BD), lattice Boltzmann (LB), dynamic

Finite Element

density functional theory (DDFT), and time- Method

dependent Ginzburg-Landau (TDGL) theory

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 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

In the extruder or injection molding, solidification and cooling rate

affects degree of crystallinization.

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?

by number between 0 and 1 for binary

phase

Remember, equation always

tells a story

By deriving the equation we will get

How to define the grid

Algorithm

Parameter :

SIMULATION RESULTS

SIMULATION RESULTS

SEKIAN DAN TERIMA KASIH

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