Implementation of Stokesian Dynamics in Python
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Minfinity_functions
R2Bexact_functions
ewald_functions
find_resistance_scalars
.gitignore
LICENSE
README.md
convert_resistance_scalars_to_d_form.py
convert_resistance_scalars_to_d_form_temp.py
convert_resistance_scalars_to_dnominf_form.py
functions_email.py
functions_generate_Minfinity.py
functions_generate_Minfinity_periodic.py
functions_generate_R2Bexact.py
functions_generate_R2Bexact_periodic.py
functions_generate_grand_mobility_matrix.py
functions_graphics.py
functions_shared.py
functions_simulation_tools.py
functions_timestepping.py
input_setups.py
inputs.py
plot_particle_positions.py
plot_particle_positions_video.py
position_setups.py
run_simulation.py

README.md

Stokesian Dynamics in Python: Readme

This is a Python 2 implementation of Stokesian Dynamics for spherical particles of different sizes.

Table of contents

0. Whom do I talk to?

1. What is Stokesian Dynamics?

Stokesian Dynamics is a microhydrodynamic, low Reynolds number approach[1] to modelling the movement of suspensions of particles in fluids which considers the interaction of particles with each other against a Newtonian background solvent. It is typically chosen for its suitability for three-dimensional simulation with low calculation and time penalty.

In the most basic case, Stokes’ law states that a single sphere of radius a, travelling with a velocity U in an unbounded Newtonian fluid of viscosity μ, in a low Reynolds number regime, experiences a drag force, F, of F = −6πμaU.

Stokesian Dynamics, at its heart, is an extension of this linear relationship between the force acting on a particle and the velocity at which it travels. As a method, it is adaptable and continues to be used in the field, providing some interesting insight into the behaviour of particle suspensions. Validations with experiments have shown it to provide results within acceptable error.

It is fully explained (in painful detail) in my PhD thesis.

2. What can this software do?

This software allows you to place spherical particles in a fluid, apply some forces to them, and see how they move. You can also move the fluid in some way and see how the particles react to that. You can have a play with a simpler implementation of Stokesian Dynamics in this nice online version.

In particular, this software has the following features:

  • Fully 3D simulation
  • Free choice of number of particles
  • Choice of simulating particles in an unbounded fluid ('non-periodic') or in a periodic domain
  • Free choice of spherical particles sizes (up to n different sizes for low n)
  • Choice to include bead-and-spring dumbbells, formed of pairs of (usually smaller) spherical particles, as a way to introduce viscoelasticity into the background fluid
  • Free choice of particle interaction forces
  • Choice of whether to include long-range hydrodynamic forces or not (M)
  • Choice of whether to include lubrication forces or not (R2B,exact)
  • Choice of Euler or RK4 timestepping
  • Choice of how often to find (M)⁻¹, a matrix which varies slowly and takes a long time to compute, hence is typically computed every 10 timesteps.
  • For each spherical, non-bead-and-spring particle in the system, the software takes the forces and torques you want to apply to it, as well as the background fluid shear rate (F, T and E), and gives you the particle velocities, angular velocities and stresslets (U, Ω and S). It can also do FTS to UΩE, for when you want to specify stresslets instead of the background shear rate; and U₁F₂TE to F₁U₂ΩS, for when there are some particles whose velocities you want to fix while letting some other particles move under specified forces (e.g. when you want to fix some particles as walls). For the beads in the bead-and-spring dumbbells, which are normally much smaller than the other particles in the system, the only option is to apply the force and extract the velocity (F to U).
  • Time-to-completion estimates
  • Emails you on completion
  • Output stored in convenient .npz format
  • Video generation scripts to watch the particle behaviour

3. What are its limitations?

Speed and memory are the greatest limitations of the software. Loosely speaking, for a concentrated system of s spheres and d dumbbells, the memory, in bytes, required, is 48(11s + 6d)².

4. System requirements

This is an implementation in Python, using Cython for speed. It has been tested with Python 2.7.11 and requires the following Python packages:

  • copy, Cython, datetime, glob, itertools, math, matplotlib, mpl_toolkits, numpy, os, pylab, resource, scipy, smtplib, socket, subprocess, sys, time.

With the exception of Cython, you probably have most of these installed already. Your best bet is just to try setting up the software and then running the sample program below.

5. How to set up the software

  1. Download the software into its own folder. The easiest way to do this is to navigate to the folder in Terminal that you want to download the Stokesian Dynamics folder into, and to type git clone followed by the address you find at the top of this page when you change the SSH dropdown to HTTPS (the address you need should look something like https://github.com/Pecnut/stokesian-dynamics.git).
  2. Open up function_email.py. The software emails you when the simulation is complete. Change this function to include your email details. It is already set up for Gmail accounts, although you will need to alter some settings in your Gmail profile to allow external programs to send through it. If you want to remove this feature, simply comment out the contents of the function.
  3. The Cython files probably need compiling on your own system first (although macOS users might find that they work natively). Navigate to the folder ewald_functions and open the folder in Terminal. Run the command python setup.py build_ext --inplace.
  4. Open the subfolder ewald_functions which now exists within ewald_functions (yes, it's the same name). Copy and paste the contents of this child folder into the parent ewald_functions folder. Overwrite if appropriate. You can do this directly in Terminal by staying in the original folder and typing cp ewald_functions/*.* ..
  5. Do the same for the subfolders R2Bexact_functions and Minfinity_functions.

The software should now be ready to run.

6. How to run your first simulation

  • Follow the steps in section 5
  • Navigate to the main folder in Terminal and type python run_simulation.py 2 1 0.5 1.

This will run a simulation of particles, starting at the positions defined in position setup number 2, under the forces defined in input setup number 1, with timestep 0.5, and for 1 frame.

This simulation is of three spheres of radius 1, arranged horizontally at x = –5, 0 and 7. They are all given a downwards force of F = 1. The domain is an infinite fluid (i.e. non-periodic).

A successful run will output something like:

+--------------------+-------------------+-----------------------+--------------------+
| Setup:    2        | Minfinity: ON     | Matrix form: FTE                           |
| Input:    1        | R2Bexact:  ON     | Solve using: Fast R\F | Video:    OFF      |
| Frames:   1        | Bead-bead: ON     | Inv M every: 10       | Memory:  ~51 KB    |
| Timestep: 0.5      | Timestep:  Euler  | Periodic:    OFF      |                    |
+--------------------+-------------------+--------------------------------------------+
| Save every: 1      | Save after: 0     | Machine: ComputerName                      |
+--------------------+-------------------+--------------------------------------------+
[Generating 1901111302-s2-i1-1fr-t0p5-M10-gravity]
                        [ Minfy  ] [invMinfy] [R2Bex'd'] [ U=R\F  ] [ Saving ] [MaxMemry] [[ Total  ]] [TimeLeft] [ ETA ]
Processing frame 1/1... [    0.0s] [    0.0s] [    0.0s] [    0.1s] [    0.0s] [ 35.8 MB] [[    0.1s]] [    0.0s] [13:02]
[Total time to run     0.6s]
[Complete: 1901111302-s2-i1-1fr-t0p1-M10-gravity]
[Email sent]

The top box gives a summary of the job that is executing, including an estimate of how much memory will be required.

After each frame is generated, a list of timings is shown for each part of the process (respectively, creating M, inverting it, creating R2B,exact, solving the mobility formulation, saving the data to disk). Then the maximum memory used in this step is shown. Finally, a countdown to completion and an estimated time of completion is shown.

7. Reading the output

You can find the outputs of all your simulations in the output folder. Output files are named yymmddhhmm-s407-i700-1fr-t0p005-...npz, where yymmddhhmm is replaced by the simulation timestamp in that format (so 1712251500 for 3pm on Christmas Day 2017).

The output is in the convenient .npz format, a zipped Numpy file. It contains various useful Numpy arrays. It can be read with the following Python code, where you have to substitute the filename for FILENAME:

import numpy as np
data1 = np.load("output/FILENAME.npz")
particle_centres = data1['centres']
dumbbell_displacements = data1['deltax']
forces_on_particles = data1['Fa']
forces_on_dumbbells = data1['Fb']
internal_forces_on_dumbbells = data1['DFb']
particle_stresslets = data1['Sa']
particle_rotations = data1['sphere_rotations']

8. Changing the inputs

All possible input choices are contained in inputs.py.

The most important four, setup_number, input_number, timestep, num_frames are set at the top but can also be overwritten by explicitly stating them at the command line, as we did in section 6 above (python run_simulation.py 2 1 0.5 100). Simply running python run_simulation.py will use the values stated in inputs.py.

  • The variable setup_number corresponds to the initial particle configuration in position_setups.py, containing initial particle positions and sizes in a big 'if' list.

  • The variable input_number corresponds to the forces, torques and background fluid velocities (as well as anything else being imposed on the particles) in input_setups.py.

When creating new setup_number and input_number cases, use the existing cases as templates.

The other variables are (hopefully) explained in the comments of inputs.py.

Note: as received, the software is only able to perform simulations with particles of size ratio 1:1, 1:10 and 1:100. To increase this, see section 10.

Types of behaviour you can impose

The most common use case is that you want to impose particle forces (F), particle torques (T) and background strain rate (E), and therefore that you want to output particle velocities (U), particle angular velocities (Ω) and particle stresslets (S). However, this is not the only option in this code. You may want to impose F, T, S and output U, Ω, E. Or you may wish to impose a mix of particle velocities and forces, for example if you have some particles acting as rigid bodies or lids, and some particles being free to move. So long as all particles in the system have some behaviour imposed on them, you can implement this behaviour in the code by changing the variable input_form in inputs.py, or by adding an appropriate flag to the end of the command line:

  • Impose FTE: use fte or nothing
  • Impose FTS or you are just running a simulation with no spheres, only dumbbells: use fts
  • Impose some U, some F, and TE: use ufte.

Examples:

  • Usual FTE behaviour: python run_simulation.py 2 1 0.5 100 or python run_simulation.py 2 1 0.5 100 fte
  • Mix of U/F, along with TE: python run_simulation.py 6 5 1 1 ufte

If you see errors involving 'pippa', it's normally because you have got this wrong.

9. Examples

The files position_setups.py and input_setups.py come with some example setups. In these examples, the 'vertical' direction is the –z direction. Set view_graphics = True to watch these simulations.

(a) Fig. 1 of Durlofsky et al. (1987) (non-periodic)

Durlofsky, Brady & Bossis, 1987. Dynamic simulation of hydrodynamically interacting particles. Journal of Fluid Mechanics 180, 21–49. Figure 5.

This test case looks at horizontal chains of 5, 9 and 15 spheres sedimenting vertically. The instantaneous drag coefficient, λ=F/(6πμaU), is measured for each sphere in the chain, in each case. Here we set up the chain of length 15. Running for 1 timestep[2], reading the velocity U and calculating λ reproduces this graph.

Run python run_simulation.py 1 1 1 1 fte (position setup number 1, forces input 1, with a timestep of 1 [arbitrary choice] for 1 timestep, specifying forces, torques and rate of strain).

(b) Fig. 5 of Durlofsky et al. (1987) (non-periodic)

Durlofsky, Brady & Bossis, 1987. Dynamic simulation of hydrodynamically interacting particles. Journal of Fluid Mechanics 180, 21–49. Figure 5.

This test case considers three horizontally-aligned particles sedimenting vertically, and looks at their interesting paths over a large number of timesteps. Use a small timestep (0.5 suffices) and set invert_m_every to 1 (instead of the default of 10), in order to recover the same particle paths.

Run python run_simulation.py 2 1 0.5 100 fte.

(c) Fig. 1 of Brady et al. (1988) (periodic)

Sierou & Brady, 2001. Accelerated Stokesian Dynamics simulations. Journal of Fluid Mechanics, 448, 115--146. Figure 9. correction to Brady, Phillips, Lester & Bossis, 1988. Dynamic simulation of hydrodynamically interacting suspensions. Journal of Fluid Mechanics 195, 257–280. Figure 1.

A simple cubic array sediments vertically under a constant force. The velocity is measured for different particle concentrations. Vary the concentration by altering the periodic box size and the cubic lattice size.

Note that a periodic domain is activated by setting box_bottom_left and box_top_right to be different in input_setups.py. Make sure how_far_to_reproduce_gridpoints ≥ 2 for accurate results.

Run python run_simulation.py 3 2 1 1 fte.

(d) Two spheres, two dumbbells in oscillatory background flow

Arrange two large spheres and two dumbbells in a square, then put in an oscillatory background flow. Set the dumbbell spring constant.

Run python run_simulation.py 4 3 1 100 fte.

(e) Randomly arranged spheres, with repulsive forces between them

Randomly arrange spheres in a 2D box in the xz-plane. Place a repulsive force between them so that they spread out.

Run python run_simulation.py 5 4 1 1 fte.

(f) Randomly arranged dumbbells between two walls of spheres which have a specified velocity

Create two walls of spheres, with dumbbells randomly arranged between them. Then force the walls to move at given speeds. Observe what happens to the dumbbells.

This time we need the ufte flag because we are specifying velocities.

Run python run_simulation.py 6 5 1 1 ufte.

(g) Replicating an existing output file

Use the function same_setup_as('FILENAME', frameno=0) in position_setups.py to copy the setup from a certain file, starting at a given frame number.

Run python run_simulation.py 7 1 1 1 fte.

10. Increasing the number of particle size ratios available

By default, the software comes with the precomputed resistance data for particles of size ratio 1:1, 1:10 and 1:100. To increase this:

  • Open the folder find_resistance_scalars
  • Add the size ratios to the file values_of_lambda.txt
  • Then follow the instructions in section 3 of find_resistance_scalars/README.md

This last step requires you to compile some Fortran code and run a Mathematica script; the instructions are all in the aforementioned README file. Calculating this data can take about an hour on a contemporary laptop, so give yourself some time.

The method is from:

  • Townsend, 2018. Generating, from scratch, the near-field asymptotic forms of scalar resistance functions for two unequal rigid spheres in low-Reynolds-number flow, arXiv:1802.08226 [physics.flu-dyn]
  • Wilson, 2013. Stokes flow past three spheres, Journal of Computational Physics 245, 302–316.

11. Idiosyncratic usage notes

(a) Switching between continuous shear and oscillatory shear in periodic mode

If switching between continuous shear and oscillatory shear in periodic mode, you have to hard-code switch the following three places. You can find them by searching for the phrase "For CONTINUOUS shear" in 'files in folder'. Yes, I know, awkward, isn't it. I'm working on it.

The files you need to switch are:

  • functions_generate_Minfinity_periodic.py, line 411
  • functions_shared.py, line 208
  • plot_particle_positions_video.py, line 167
  • run_simulation.py, line 125

(b) Memory usage estimates

Line 552 in run_simulation.py: On Linux systems, you have to multiply by 1024 because RUSAGE_SELF is in KB on these systems. On MacOS, you do not want to do this, because RUSAGE_SELF is in bytes. This is hopefully handled automatically, but you never know.


[1] This means it solves the Stokes equation rather than the Navier–Stokes equation.

[2] Euler timestep: make sure timestep_rk4 = False in inputs.py