docs/examples.md

Numerical examples

The 17 cases bundled with LAMPSUI come from Moreno et al., Comput. Phys. Commun. 2026. Plus a test_100 smoke test that's example 01 with prodRun=100, preRun=0 for fast iteration.

Folder	What it studies	Validation type
01_Young-laplace	Surface tension via the pressure jump across a droplet (Δp = σ/r in 2D)	Static
02_stretched_droplet	Retraction of a stretched droplet — surface tension drives return to spherical	Static
03_Static_contact_angle	Contact angle between droplet and solid wall	Static
04_Triple_contact_angle	Three-phase contact between three different droplets	Static
05_Poiseuille_one_phase	Pressure-driven flow in a channel, single phase	Dynamic
06_Reverse_Poiseuille_one_phase	Reverse Poiseuille (force-driven, no fixed walls)	Dynamic
07_flow_around_cylinder	2D flow past an obstacle — drag/lift	Dynamic
08_Poiseuille_two_phases	Two-phase Poiseuille flow	Dynamic
09_Taylor_Def_vs_Capillary	Droplet deformation as a function of capillary number	Dynamic
10_Droplet_break-up	When a droplet shears apart in extensional flow	Dynamic
11_Thixotropic_channel	Single-phase thixotropic shear flow in a channel	Thixotropic
12_LLPS	Liquid–liquid phase separation from a random initial state	Exploratory
13_Poiseuille_two_phases_thixotropic	Two-phase Poiseuille with one phase thixotropic	Exploratory
14_Emulsion_thixotropic_fluid	Emulsion: thixotropic continuous phase, Newtonian droplets	Exploratory
15_Emulsion_thixotropic_droplets	Emulsion: Newtonian continuous phase, thixotropic droplets	Exploratory
16_Constricted_channel	Droplet dynamics in a periodically constricted channel	Exploratory
17_Droplet_merging	Droplet merging using micro-devices	Exploratory
test_100	Smoke test: prodRun=100, preRun=0 cloned from 01_Young-laplace	Use for first-time UI checks

Picking an example

If the user wants…	Use
The fastest possible run to verify the install	test_100
A surface-tension validation	01_Young-laplace
A pressure-driven flow benchmark	05_Poiseuille_one_phase
A multiphase emulsion	14_Emulsion_thixotropic_fluid or 15_Emulsion_thixotropic_droplets
A thixotropy-only study (no second phase)	11_Thixotropic_channel
Random initial dispersion	12_LLPS
Droplet break-up under shear	09_Taylor_Def_vs_Capillary or 10_Droplet_break-up

Cost estimates

Single-rank, on a workstation (16-core, 22500 atoms, dh=0.2):

• prodRun=100: ~10 s
• prodRun=5 000: ~5 min
• prodRun=250 000 (full case 01): ~5 h

On HF Free Spaces (2 vCPU): roughly 8× slower — so prodRun ≤ 5 000 is practical for live demos.