Computational Modelling — Proton Transport in a Highly Conductive Porous Zirconium-Based Metal-Organic Framework: Molecular Insight

5 measurement groups · 23 results

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

fully hydrated UiO-66(Zr)-(CO2H)2 aMS-EVB3 model system · Model

NVE ensemble at 300, 350, 400 and 450 K; one cubic unit cell; 80 H2O per unit cell; one excess proton.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
simulated proton diffusion activation energy	0.15 eV	—	—	Text Exact Reported	3 · Results · Figure 3
simulated water diffusion activation energy	Ea = 0.20 eV	—	—	Text Exact Reported	3 · Results · Figure 3

fully hydrated UiO-66(Zr)-(CO2H)2 aMS-EVB3 model system · Model

H2O molecules counted as hydrogen bonded if O-O distance <3.5 angstrom and angle <37 degrees; 10 ns MD trajectory.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
HB lifetime at 300 K	>1000 ps	—	>	Figure Axis Approximate	11 · Hydrogen-Bonded Network · Figure S13
HB lifetime at 350 K	~193 ps	—	~	Figure Axis Approximate	11 · Hydrogen-Bonded Network · Figure S13
HB lifetime at 400 K	~50 ps	—	~	Figure Axis Approximate	11 · Hydrogen-Bonded Network · Figure S13
HB lifetime at 450 KMarked as a best value within this paper	~18 ps	—	~	Figure Axis Approximate	4 · Results · Figure S13
average H-bonds per water molecule at 300 K	2.4	—	—	Text Exact Reported	4 · Results
average H-bonds per water molecule at 450 K	2.0	—	—	Text Exact Reported	4 · Results
water molecules in long HB network at high temperature	more than 60% of total water molecules	—	more than	Text Approximate	4 · Results · Figure S12
water residence time in tetrahedral cages at 300 K	ca. 3 ns	—	ca.	Text Approximate	4 · Results · Figure S14
water residence time in tetrahedral cages at higher temperature	ca. 125 ps	—	ca.	Text Approximate	4 · Results · Figure S14

fully hydrated UiO-66(Zr)-(CO2H)2 aMS-EVB3 model system · Model

Tracking pivot hydronium conversion along MD runs at 300-450 K.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
pseudo-continuous relaxation time at 300 K	approximately 270 ps	—	approximately	Text Approximate	3 · Results · Figure 4
pseudo-continuous relaxation time at 350 K	tau_pc approximately 84 ps	—	figure label	Figure Axis Approximate	3 · Results · Figure 4
pseudo-continuous relaxation time at 400 K	tau_pc approximately 38 ps	—	figure label	Figure Axis Approximate	3 · Results · Figure 4
pseudo-continuous relaxation time at 450 KMarked as a best value within this paper	tau_pc approximately 16 ps	—	figure label	Figure Axis Approximate	3 · Results · Figure 4

fully hydrated UiO-66(Zr)-(CO2H)2 aMS-EVB3 model system · Model

RDFs between grafted carboxylic oxygen and water oxygen, and between pivot hydronium oxygen and water oxygen.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
coordination number at first minimum for O(H2O)-O(H3O+)	integrates to 3.0	—	—	Text Exact Reported	4 · Results · Figure S10
RDF first peak for grafted CO2H oxygen to water oxygen	2.7 angstrom	—	figure annotation	Figure Axis Approximate	8 · Radial distribution functions · Figure S9
RDF second feature for grafted CO2H oxygen to water oxygen	4.9 angstrom	—	figure annotation	Figure Axis Approximate	8 · Radial distribution functions · Figure S9
RDF first peak for pivot hydronium oxygen to water oxygen	2.5 angstrom	—	—	Text Exact Reported	4 · Results · Figure S10

fully hydrated UiO-66(Zr)-(CO2H)2 aMS-EVB3 model system · Model

aMS-EVB3 MD at 300, 350, 400 and 450 K.

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
simulated water rotational relaxation time at 300 K	21.5 ps	—	—	Caption Exact Reported	8 · Water rotation · Figure S8
simulated water rotational relaxation time at 350 K	4.1 ps	—	—	Caption Exact Reported	8 · Water rotation · Figure S8
simulated water rotational relaxation time at 400 K	1.5 ps	—	—	Caption Exact Reported	8 · Water rotation · Figure S8
simulated water rotational relaxation time at 450 KMarked as a best value within this paper	0.8 ps	—	—	Caption Exact Reported	8 · Water rotation · Figure S8