Computational Modelling — Confinement of single polysilane chains in coordination nanospaces

2 measurement groups · 2 results

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

1a-PMPrS powder composite, 30 wt percent PMPrS · Powder

Initial structure based on X-ray structure; quench dynamics at 493 K, then MD at 293 K for 1000 ps under NVT.

Temperature: 293
Atmosphere: NVT simulation
Context: model of guest-loaded composite
Measurement source: p003-p005 · Molecular Dynamics Simulations; Conformation · Figure 5c

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MD conformation in 1a	PMPrS chains in 1a formed an extended linear structure in the narrow 1-D channels in a single-chain manner.	—	—	Text Qualitative	p005 · Conformation of PMPrS in 1 · Figure 5c

1b-PMPrS powder composite, 30 wt percent PMPrS · Powder

Initial structure based on X-ray structure; quench dynamics at 493 K, then MD at 293 K for 1000 ps under NVT.

Temperature: 293
Atmosphere: NVT simulation
Context: model of guest-loaded composite
Measurement source: p003-p005 · Molecular Dynamics Simulations; Conformation · Figure 5d

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MD conformation in 1b	PMPrS chains in 1b formed a disordered chain conformation.	—	—	Text Qualitative	p005 · Conformation of PMPrS in 1 · Figure 5d