 Modeling refers to developing a mathematical representation of a physical

situation, while simulation refers to solving the equations from the model
under different conditions.

 Models simplify and idealize a real problem to capture the essential features
and physics. Good models illuminate key principles and predict behavior.

 Simulations involve numerically solving equations, like differential

equations, with different initial/boundary conditions.

 Atomistic models based on physics and chemistry principles allow

calculation of parameters like Young's modulus for continuum models. This
links atomistic and continuum perspectives.

 Atomistic models can predict many properties beyond Young's modulus,

like failure, fracture, diffusion, reaction kinetics, etc.

 Macroscale failure is due to repeated breaking of bonds at the nanoscale.

Understanding nanoscopic behavior is key.

 Examples are given of using atomistic modeling and simulation to study

deformation and failure, like in graphene under impact.

 Modeling and simulation help understand and predict material behavior

across scales, from nanoscopic bonding to macroscale structural failure.

The main differences between modeling and simulation are:

Modeling refers to developing a mathematical representation or idealization of a
physical system or situation. Simulation refers to using that mathematical model to
obtain numerical solutions under various conditions.
Modeling focuses on identifying the key parameters, variables, and relationships
that govern the behavior of the system. Simulation focuses on actually calculating
outcomes for different inputs.
Modeling comes first in the process, simulation comes after. Modeling establishes
the equations, simulation solves them.
Modeling usually simplifies the real problem to capture only the essential features.
Simulation typically uses more detailed mathematical models and computes
quantitative solutions.
Modeling is more conceptual and theoretical. Simulation is more numerical and
computational.
Modeling establishes relationships and principles. Simulation provides specific
predictions and outcomes.
So in summary, modeling creates mathematical representations of systems, while
simulation uses those models to generate numerical solutions for different
conditions. Modeling defines the equations, simulation solves them to give
quantitative results.
Introduction
The pdf discusses modeling and simulation in the context of multi-scale
engineering and linking atomistic to continuum perspectives.
Modeling and Simulation
Modeling refers to developing a mathematical representation of a physical
situation.
Simulation refers to numerically solving the model equations under different
conditions.
What is a Model?
A model simplifies and captures the essential features of a problem, like a map
simplifies a tube system.
A good model captures the key physics, even if distorting inessentials. It
illuminates principles and predicts behavior.
At minimum a model describes data, at best it captures essential physics and
predicts untested conditions.
What is a Simulation?
Simulation means numerically solving the model equations, like differential
equations.
Continuum Model Example
Shows a beam bending model using Young's modulus relating force and
deformation.
Linking Atomistic and Continuum
Atomistic models allow calculating Young's modulus from physics and chemistry.
This enables linking atomistic and continuum models.
Atomistic Models
Involve physics of atoms and chemical bonds, like using quantum mechanics.
Enable computing many material properties beyond Young's modulus.
Can predict failure, fracture, diffusion, reaction kinetics, etc.
Multiscale Simulation
Use atomistic models to calculate parameters for continuum models.
Benefits of Atomistic Models
Allow computing many mechanical, electrical, chemical properties from structure.
Can predict failure, fracture, adhesion, diffusion, phase diagrams, etc.
Failure of Materials
Macroscale failure due to repeated breaking of bonds at nanoscale.
Understanding nanoscale behavior key to failure.
Example Simulations
Show atomistic simulation of graphene failure under impact.
Conclusion
Modeling and simulation link scales from atomistic bonding to macroscale failure.