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Computational Modeling of Nanometer-Scale Tribology

Computational modeling uses mathematical models to study nanometer-scale tribology through simulations. It involves inputting parameters into computational models, running simulations, and analyzing the resulting variations in outcomes. Computational modeling has evolved from early analytical models to now use molecular dynamic simulations, which simulate the physical movement of atoms and molecules over time by calculating forces and integrating equations of motion.

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89 views6 pages

Computational Modeling of Nanometer-Scale Tribology

Computational modeling uses mathematical models to study nanometer-scale tribology through simulations. It involves inputting parameters into computational models, running simulations, and analyzing the resulting variations in outcomes. Computational modeling has evolved from early analytical models to now use molecular dynamic simulations, which simulate the physical movement of atoms and molecules over time by calculating forces and integrating equations of motion.

Uploaded by

aswinyodc
Copyright
© © All Rights Reserved
We take content rights seriously. If you suspect this is your content, claim it here.
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Computational Modeling

of
Nanometer-Scale Tribology

ASWIN
Overview
• Introduction to computational modelling
• How its done?
• Components

• Indentation
• Friction
• Lubrication
What is computational modeling?
• Mathematical model used to
study a complex system
In tribology
- Understanding mechanisms that Input Variations
lead to friction and wear in parameters Computa- in
atomic level tional outcomes
Computational
- Clubbing with experimental tools Model Correlation
resources
- Further exploration on functions
unanticipated experimental results

Applications
-Magnetic storage disks
- Micro electro mechanical systems
Simulation
( MEMS )
Evolution and development
ANALYTICAL MODELS EXPERIMENTAL TOOLS

• Earliest technique • Surface Force Apparatus (SFA)


• Divide complex motions into • Friction-Force Microscopy (FFM)
basic components defined by • Atomic-Force Microscopy (AFM)
fundamental quantities • Quartz Crystal Micro balance
• Simplification lead to (QCM)
inaccuracies

MOLECULAR DYNAMIC SIMULATIONS


MD simulations
• Computer
simulation of
physical movement
of atoms and
molecules , in a
system , when the
interaction is
allowed for a
specified period of
time
How it’s done?
Give atoms initial positions Initial simulation
i.e. r at t=0 Relative positions ,boundaries
Choose short t from Boltzmann distribution

From electronic structure


Get forces F = - V (r ) (i)
calculations,
And accelerations a= F/m Classical potential energy
functions

Integrate Newton's
Move atoms equations of motions
r (i+1) = r(i)+ V(i) t + 1/2 a t2 Numerical finite
difference methods
applied

Move time forward


t=t+ t Simulation

Repeat as long as needed

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