Chemical Engineering Module Minicourse

Contents
Introduction
The application modes
Background to modeling examples
Dimerization in a tubular reactor
Mass transfer in a stirred batch reactor
Residence time in a turbulent reactor

Hands-on modeling

The Chemical Engineering Module

Momentum balances

Laminar flow
Turbulent flow
Non-Newtonian flow
Non-Isothermal flow
Porous media flow

Energy balances
Convection and conduction, including multicomponent solutions

Mass balances
Multicomponent transport
Transport in dilute solution including the migration of ions in electric
fields

What is new in 3.3?

Rotating machinery (stirrers)
Integrated fluid-flow application modes easy to switch
between laminar/turbulent, non-Newtonian, swirl flow,
flow in porous media,
Pre-defined boundary conditions (existed in MEMS
before)
Fully-developed flow fields at boundaries
Corner smoothing
Ready-made multiphysics couplings
Energy-momentum
New models

Background
The basis of the Chemical Engineering Module

Acc

xy z

Out - In

t t +t

+xy zRs
Prod

= y z ( jx +x jx ) xz ( j y +y j y ) xy ( jz +z jz )

Background Mass Balance

= j + Rs
t

j = Ni ;

Ni = ( Di ci + ci u )

ci
+ ( Di ci + ci u ) + Ri = 0
t

Background Energy Balance

= j + Rs
t

j= e;

C p

e = (kT + C pTu)

T
+ ( kT + C pTu) + Q = 0
t

Background Momentum Balances

= j + Rs
t

j=

= ( u + uu + pI x )

u
T
u + ( u ) + ( u ) u + p = F force
t

u = 0

Dimerization in a Tubular Reactor

A

2B

Maxwell-Stefan diffusion and convection

Concentrated mixtures
N-1 mass-balances

N
i =1

Transport of

Nth

component given by overall continuity

Non-isothermal flow
Non-constant density
=

wi = 1

p( x A M A + xB M B )
RT

Mass transfer in a stirred batch reactor

Rotating Machinery
Stationary and rotating geometries needs to be defined
The assembly function is used to treat the geometry

Results Animation of velocity profile

Residence Time in a 2D Turbulent Reactor

K- turbulence model
Balance equations for K (turbulent kinetic energy) and (dissipation of
turbulent kinetic energy)
momentum transfer by turbulence
Added viscosity term turb

Convection and Diffusion

Add a trace species that follows the flow
Solve transient to capture dynamic concentration changes

Results Snapshot of the concentration

Hands-on Modeling