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Unit 1: Introduction To Simulation

This document provides an introduction to simulation techniques. It begins with an overview of continuum approaches like computational fluid dynamics (CFD) and discrete approaches such as molecular dynamics and quantum mechanics. It then discusses when different simulation methods are applicable depending on system size and timescales. The remainder of the document reviews relevant mathematics concepts for simulation like calculus, vector operations, and numerical methods. It concludes with examples of how integrals are used to describe physical quantities in continuum simulations.

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Luis Rios
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27 views

Unit 1: Introduction To Simulation

This document provides an introduction to simulation techniques. It begins with an overview of continuum approaches like computational fluid dynamics (CFD) and discrete approaches such as molecular dynamics and quantum mechanics. It then discusses when different simulation methods are applicable depending on system size and timescales. The remainder of the document reviews relevant mathematics concepts for simulation like calculus, vector operations, and numerical methods. It concludes with examples of how integrals are used to describe physical quantities in continuum simulations.

Uploaded by

Luis Rios
Copyright
© © All Rights Reserved
Available Formats
Download as PPTX, PDF, TXT or read online on Scribd
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Course: Simulation

Unit 1: Introduction to Simulation

Daniel Alejandro Olaya-Muñoz


[email protected]
3136826130

Universidad Autónoma Latinoamericana


Sede Medellín
2020
Introduction to Simulation
Introduction to Simulation
Introduction to Simulation

CFD
FEM, FDM, BEM

Monte Carlo
Molecular Dynamics
Brownian Dynamics

Quantum Mechanics
Introduction to Simulation
Continuum Approach Discrete Approach
Introduction to Simulation

Continuum Approach Molecular Dynamics Quantum Mechanics

~1023 atoms (Solid or Fluid) ~107-108 atoms (Molecules) ~30-50 atoms


Size: µm and bigger!!! Size: nm - µm Time: ~100 fs
Time: > 1 ms Time: 1 ns – 100 µs Electronic Structure
Balance Equations Physical Properties Orbital Energy
u, x, T, P, σ, C, µ g(r), D, kth, E, Rg Schrodinger Equation
Conservation of Energy, Mass Many-Body Physics: Newton’s
and Momentum Postulates
When and Where?
Continuum Simulation

• Momentum Balance
• Fluid Properties
• Flow Measurement

Molecular Simulation

• Molecular Interactions
• Chain Conformation
• Mechanical Properties (G’ and G’’)
• Configuration calculation
What do we need to know?

Mathematics Transport Phenomena

• Vector Algebra: Operations, • Fundamentals of Heat Transfer


Transformations. • Fundamentals of Mass Transfer
• Differential Calculus: Derivatives, • Fundamentals of Fluid Mechanics
Gradient, Divergence, Curl
• Integral Calculus: Line, Surface
and Volume Integrals; Fundamental
Theorem of Calculus Balance Equations are expressed in the
• Theory of Vector Fields same Mathematical Terms.
Review of Calculus
Limit Differentiability
Function with a smooth graph
Smoothness leads to Derivative
f is differentiable at x0 if:

Derivative

If f is differentiable at x0,
f is continuous at x0 if: then f is continuous at x0
Numerical Methods: Continuous functions
Review of Calculus
Integration
Riemann Integral.
Review of Calculus
Gradient of a Field Divergence of a Vector
Review of Calculus
Curl of a Vectors
Review of Calculus
Line Integrals F is a vector field, associating each point in space
with a vector.
C is a curve through space
r’(t) represents the velocity of vector of a particle with position
given by r(t)

The dot product represents the component of the


field F pointing in the same step along the curve at
the point r(t)
If the value of the integral is independent of the path
F, the field is conservative.

Work done on a particle by exerting this force field only depends


on the end points but not on the path we choose.
Review of Calculus
Surface Integrals

The idea behind the surface integral is to add


up points in a surface in space, which is
potentially curved.

If the field F describes the flow of a fluid


(mass per unit area per unit time), then the
Surface Integral represents the total mass per
unit time passing through the surface – Flux –

Curved Surface!
Review of Calculus
Volume Integrals

If the field F describes the density of a


substance (which might vary from point to
point), then the volume integral would give
the total mass.

A general region in the


Three-Dimensional Space

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