Computational Modelling — Organic Solvent Boosts Charge Storage and Charging Dynamics of Conductive MOF Supercapacitors

7 measurement groups · 31 results

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

MD ion distribution, RDF, coordination and PMF analysis

Molecular dynamics

MD model: Ni3(HITP)2 supercapacitor with [Bmim][PF6]/ACN · Model

Axial/radial pore distributions, 2D maps, RDFs, coordination numbers, free counterion percentage, separation energy, survival probability and migration paths.

Measurement source: 5 · 2.3 Origin of Solvent-Enhanced Charge Storage · Figures 3-4; Figures S14-S30

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
cation pore-ingress energy barrier at 0 V, IL/ACNMarked as a best value within this paper	nearly zero	—	—	Text Approximate	8 · 2.4 Mechanism of Solvent-Accelerated Charging Dynamics · Figure 4i
cation pore-ingress energy barrier at 0 V, pure IL	70 kJ mol-1	—	—	Text Exact Reported	8 · 2.4 Mechanism of Solvent-Accelerated Charging Dynamics · Figure 4i
co-ion pore-exit time after central transition	approx. 215 ps	—	—	Text Approximate	8 · 2.4 Mechanism of Solvent-Accelerated Charging Dynamics · Figure 4j
co-ion surface-to-central transition time	approx. 61 ps	—	—	Text Approximate	8 · 2.4 Mechanism of Solvent-Accelerated Charging Dynamics · Figure 4j
cation-anion coordination number in IL/ACN at 0 V	1.7	—	—	Text Exact Reported	6 · 2.3 Origin of Solvent-Enhanced Charge Storage · Figure 3g
cation-anion coordination number in IL/ACN under polarisation	around 0.5	—	—	Text Approximate	6 · 2.3 Origin of Solvent-Enhanced Charge Storage · Figure 3g
cation-anion coordination number in pure IL at 0 V	4.8	—	—	Text Exact Reported	4 · 2.3 Origin of Solvent-Enhanced Charge Storage · Figure 3g
cation-anion coordination number in pure IL at 3 V	4.2	—	—	Text Exact Reported	4 · 2.3 Origin of Solvent-Enhanced Charge Storage · Figure 3g
cation diffusion in pore with IL/ACN	visual estimate roughly 25-60 x10^-11 m2 s-1 across potentials	—	—	Visual Estimate Range	28 · Supplementary Note 5 · Figure S30a
cation diffusion in pore with pure IL	visual estimate roughly 0.6-1.0 x10^-11 m2 s-1	—	—	Visual Estimate Range	28 · Supplementary Note 5 · Figure S30a
cation-anion separation energy in IL/ACN at 0 V	1.4 eV	—	—	Text Exact Reported	6 · 2.3 Origin of Solvent-Enhanced Charge Storage · Figure 3i
cation-anion separation energy in IL/ACN under negative polarisation	0.7 eV	—	—	Text Exact Reported	6 · 2.3 Origin of Solvent-Enhanced Charge Storage · Figure 3i
cation-anion separation energy in IL/ACN under positive polarisation	0.9 eV	—	—	Text Exact Reported	6 · 2.3 Origin of Solvent-Enhanced Charge Storage · Figure 3i
cation-anion separation energy in pure IL	around 1.6 eV	—	—	Text Approximate	6 · 2.3 Origin of Solvent-Enhanced Charge Storage · Figure 3i
counterion surface-region lifetime, IL/ACNMarked as a best value within this paper	1087 ps	—	—	Text Exact Reported	8 · 2.4 Mechanism of Solvent-Accelerated Charging Dynamics · Figure 4h,j
counterion surface-region lifetime, pure IL	about 6911 ps	—	—	Text Approximate	8 · 2.4 Mechanism of Solvent-Accelerated Charging Dynamics · Figure 4h,j

constant-potential MD capacitance calculation

Molecular dynamics

MD model: Ni3(HITP)2 supercapacitor with [Bmim][PF6]/ACN · Model

Voltage-dependent gravimetric capacitance and energy density from [Bmim][PF6]/ACN model supercapacitor with optimum nIL:nsol = 0.107.

Measurement source: 2 · 2.1 Effects of Adding Solvent · Figure 1c,d

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
capacitance enhancement from ACNMarked as a best value within this paper	104% enhancement	—	—	Text Rounded Reported	3 · 2.1 Effects of Adding Solvent
MD gravimetric energy density near 1.5 V, IL/ACN	visual estimate approx. 21 Wh kg-1	—	—	Visual Estimate Approximate	2 · 2.1 Effects of Adding Solvent · Figure 1d
MD maximum gravimetric capacitance, IL/ACNMarked as a best value within this paper	up to approx. 103 F g-1	—	—	Text Approximate	2 · 2.1 Effects of Adding Solvent · Figure 1c

constant-potential MD capacitance calculation

Molecular dynamics

MD model: Ni3(HITP)2 supercapacitor with pure [Bmim][PF6] · Model

Voltage-dependent gravimetric capacitance and energy density from pure [Bmim][PF6] model supercapacitor over electrode potentials -1.5 to 1.5 V.

Measurement source: 2 · 2.1 Effects of Adding Solvent · Figure 1c,d

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MD gravimetric energy density near 1.5 V, pure IL	visual estimate approx. 13 Wh kg-1	—	—	Visual Estimate Approximate	2 · 2.1 Effects of Adding Solvent · Figure 1d
MD gravimetric capacitance range, pure IL	approx. 36-49 F g-1	—	—	Text Range	2 · 2.1 Effects of Adding Solvent · Figure 1c

constant-potential MD charging dynamics

Molecular dynamics

MD model: Ni3(HITP)2 supercapacitor with [Bmim][PF6]/ACN · Model

Time evolution of accumulated electrode charge at cell voltages 1, 2 and 3 V for IL/ACN electrolyte.

Measurement source: 3 · 2.1 Effects of Adding Solvent · Figure 1f,g; Figure S3

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
charging speed enhancement from ACNMarked as a best value within this paper	about sixfold / approx. 6 times	—	—	Text Approximate	3 · 2.1 Effects of Adding Solvent · Figure 1g; Table S3
complete charging time, IL/ACNMarked as a best value within this paper	around 4.5 ns	—	—	Text Approximate	3 · 2.1 Effects of Adding Solvent · Figure 1g

constant-potential MD charging dynamics

Molecular dynamics

MD model: Ni3(HITP)2 supercapacitor with pure [Bmim][PF6] · Model

Time evolution of accumulated electrode charge at cell voltages 1, 2 and 3 V; complete charging defined as 95% of maximum capacity.

Measurement source: 3 · 2.1 Effects of Adding Solvent · Figure 1e,g

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
accumulated electrode charge at 2 V, pure IL	around 40 C g-1	—	—	Text Approximate	3 · 2.1 Effects of Adding Solvent · Figure 1e
complete charging time at 2 V, pure IL	about 33 ns	—	—	Text Approximate	3 · 2.1 Effects of Adding Solvent · Figure 1e,g

constant-potential molecular dynamics with customised GROMACS

Molecular dynamics

MD model: Ni3(HITP)2 supercapacitor with [Bmim][PF6]/ACN · Model

Coarse-grained [Bmim][PF6] and ACN; NVT 298 K; PME; 50 ns equilibration under applied voltages and 20 ns production; five independent charging runs.

Measurement source: 9 · Experimental Section - Molecular Dynamics Simulations · Table S2

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
MD box X length	4.3794 nm	—	—	SI Table Exact Reported	2 · Supplementary Note 1 · Table S2
model electrode length	5.855 nm	—	—	SI Table Exact Reported	2 · Supplementary Note 1 · Table S2
IL/ACN model solvent molecules	4532 ACN molecules	—	—	SI Table Exact Reported	2 · Supplementary Note 1 · Table S2
IL/ACN model ion pairs	486 ion pairs	—	—	SI Table Exact Reported	2 · Supplementary Note 1 · Table S2
pure IL model ion pairs	1540 ion pairs	—	—	SI Table Exact Reported	2 · Supplementary Note 1 · Table S2

transmission line multiscale circuit model

MD model: Ni3(HITP)2 supercapacitor with [Bmim][PF6]/ACN · Model

CV and GCD curves predicted using MD-derived capacitance and ionic conductivity, superposition principle, and dimensionless processing without fitting parameters.

Measurement source: 4 · 2.2 Quantitative Comparison with Experiment · Equations 1-2; Figures S11-S13

Property	Reported value	Normalised value	Uncertainty	Origin and quality	Source
c-MOF electrical conductivity used in model assumption	approx. 5000 S m-1	—	—	Text Approximate	11 · Supplementary Note 4