Computational Modelling — Controlling the Spatiotemporal Self-Organization of Stimuli-Responsive Nanocrystals under Out-of-Equilibrium Conditions

Measurement evidence

Computational Modelling

Controlling the Spatiotemporal Self-Organization of Stimuli-Responsive Nanocrystals under Out-of-Equilibrium Conditions · Damacet P., Shehayeb E.O., Mirica K.A. · Journal of the American Chemical Society · 2025 · 1584-1594

1 measurement group · 4 results

Reported values remain attached to the sample, method, conditions, extraction quality and source location that produced them.

Fick's second-law diffusion simulation

1D reaction-diffusion Ni3(HITP)2 Liesegang precipitation zones · Powder

Theoretical estimation of Ni2+ concentration profile every 24 h for 10 days using experimentally determined diffusion coefficient.

Geometry
1D gel reaction-diffusion model
Context
model of RD synthesis medium
Measurement source
28 · S6 Numerical simulation · Figure S35
PropertyReported valueNormalised valueUncertaintyOrigin and qualitySource
effective diffusion coefficient Dfront8.1 x 10-6 cm2 s-1Text
Rounded Reported
1586 · 3.1 Ni3(HITP)2 LP Formation · Figure 2b; Table S1
diffusion coefficient range over 100-500 mM Ni2+6.691 x 10-6 to 1.455 x 10-5 cm2.sec-1SI Table
Range
24 · S4.3.2 Time law plots · Table S1
diffusion coefficient at 150 mM Ni2+8.076 x 10-6 cm2.sec-1SI Table
Exact Reported
24 · S4.3.2 Time law plots · Table S1
1D LP spacing coefficient 1+p1.078Text
Exact Reported
1586 · 3.1 Ni3(HITP)2 LP Formation · Figure 2a