Source data of "Fractionated degradation and valorization of polypropylene waste into sulfonate surfactants"

GENERAL INFORMATION

1. Title of Dataset: Fractionated degradation and valorization of polypropylene waste into sulfonate surfactants

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DATA & FILE OVERVIEW

General Description: 

The dataset includes structural characterizations (nuclear magnetic resonance; Figures  4a, Supplementary Figure 10, 22, 23c, 25a, 27); molar mass evaluation (atmospheric pressure chemical ionization mass spectroscopy; Supplementary Figure 9a, 15b. c, 23b; HT-GPC curves; Supplementary Figure 15a), chromatography results (Figure S6, S8),  product carbon number distributions (Figure 1d, S9b. c), FTIR spectrum(Figure S25c), XPS spectrum(Figure S25d-g), TGA and DSC curves (Figure S16), PXRD (Figure S23a, S25b). UV-vis spectroscopy (Figure S31), Structure variations and Purity-Dependent study (Figure S22f. h) , performance of PP-derived surfactants (Figure 3c-e), sensitivity analysis (Figure 4d). Other data and figures, can be simply recovered based on Supplementary Tables and references in supplementary information and main text. For example, plots in figure 2 can be recovered using Supplementary Tables 1, 2, 7, 9, and 12.

1. File List:

1.PP-T0/T1/T2/ST/NT-5h, PP-T1/T2-1h carbon number distributions (Figure. 1d & 9bc.xlsx)

2.PP-derived surfactants performance (Figure 3c-e.xlsx)

3.Technoeconomic sensitivity analysis (Figure 5d.xlsx)

4.Pressure data (Supplementary Figure 5e.xlsx)

5.PP-T0/T1/T2-5h,PP-T1/T2-1h GC (Supplementary Figure 6 & 8.xlsx)

6.PP-T1/T2-1h, PP-T1/T2/ST/NT-5h APCI (Supplementary Figure 9.xlsx)

7.PP degradation at 360 and 400 ℃ APCI (Supplementary Figure 15a-c.xlsx)

8.TGA and DSC (Supplementary Figure 16.xlsx)

9.PP-T2/T2W1/T2W2/T2W3-5h Structure variations and Purity-Dependent Curves (Supplementary Figure 22f. h.xlsx)

10.solid residue PXRD (Supplementary Figure 23a.xlsx)

11.PP-STW-6h APCI (Supplementary Figure 23b.xlsx)

12.PXRD Supplementary Figure 25b.xlsx

13.PP-T2/T2-S and SLS FTIR (Supplementary Figure 25c).xlsx

14.SLS/PP-T2-S XPS spectrum (Supplementary Figure 25d-g).xlsx

15.PP-T1/T2-5h, SDBS UV-vis (Supplementary Figure 31.xlsx)

16.PP-T2-S HMBC (Figure 4a.monva)

17.PP-T2-5h, -T1-5h, -ST-5h HMBC (Supplementary Figure 10 and 22e.monva)

18.PP-T2/T2W1/T2W2/T2W3-5h 13C NMR (Supplementary Figure 22e. g.monva)

19.PP-STW-6h HMBC (Supplementary Figure 23c.monva)

20.Evolution of sulfonated product structures (Supplementary Figure 25a.monva)

21.PP-T1-5h-S, PP-STW-6h-S HT-HMBC (Supplementary Figure 27.monva)

22. Source image of  Figure 5 (Figure 5.ai)

2. Relationship between files, if important: None

3. Additional related data collected that was not included in the current data package: Yields, distribution analysis, Elemental concentrations, technoeconomic analysis source data, and life-cycle analysis source data are tabulated in Supplementary Information.

4. Are there multiple versions of the dataset? No

A. If yes, name of file(s) that was updated: NA

i. Why was the file updated? NA

ii. When was the file updated? NA

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DATA-SPECIFIC INFORMATION FOR: 1. Figure 1d.xlsx and Figure S9b.c.xlsx

1. Number of variables: 2

2. Variable List:

   *time (min): carbon number determined by GC or APCI-MS

   *intensity: weight fractions

3. abbrevations:

PP-T0-5h: Product carbon number distributions for three-fraction, after 5-h degradation at 400℃.

PP-T1-5h: Product carbon number distributions for three-fraction, after 5-h degradation at 400℃.

PP-T2-5h: Product carbon number distributions for three-fraction, after 5-h degradation at 400℃

PP-ST-5h: Product carbon number distributions for single-fraction, after 5-h degradation at 400℃.

PP-NT-5h: Product carbon number distributions for none-fraction, after 5-h degradation at 400℃.

PP-T1-1h:Product carbon number distributions for three-fraction, after 1-h degradation at 400℃

PP-T2-1h:Product carbon number distributions for three-fraction, after 1-h degradation at 400℃

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DATA-SPECIFIC INFORMATION FOR: 2. Figure 3c-e.xlsx

1. Number of variables: 4

2. Variable List:

   *time (min): Elution time from gas chromatography

   *foaming height (cm): foaming height determined using standardized method (Figure 3c)

   *detergency (arbi. unit): detergency determined using standardized method (Figure 3d)

   *Ct/C0: relative concentrations measured using UV-vis in Figrue 31 (Figure 3e)

3. abbrevations:

PP-T1-S: The PP-T1-5h sample underwent sulfonation to yield

PP-T2-S: The PP-T2-5h sample underwent sulfonation to yield

PP-TW-S: The PP-TW-5h sample underwent sulfonation to yield

SLS: Sodium lauryl sulfate

SDBS: Sodium dodecylbenzenesulfonate

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DATA-SPECIFIC INFORMATION FOR: 3. Figure 5d.xlsx

1. Number of variables: 3

2. Variable List:

   *Percentage changed (%): market change

   *pay back period (y): year 

   *internal rate of return: internal rate of return

3. abbrevations:

N/A

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DATA-SPECIFIC INFORMATION FOR: 4. Supplementary Figure 5e.xlsx

1. Number of variables: 2

2. Variable List:

   *time (h): time 

   *pressure (kPa): pressure in the reactor 

3. abbrevations:

N/A

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DATA-SPECIFIC INFORMATION FOR: 5. Supplementary Figure 6 & 8.xlsx

1. Number of variables: 2

2. Variable List:

   *time (min): Elution time from gas chromatography

   *intensity: Detector intensity from gas chromatography

3. abbrevations:

PP-T0-5h: Product carbon number distributions for three-fraction, after 5-h degradation at 400℃.

PP-T1-1h:Product carbon number distributions for three-fraction, after 1-h degradation at 400℃

PP-T1-5h: Product carbon number distributions for three-fraction, after 5-h degradation at 400℃.

PP-T2-1h:Product carbon number distributions for three-fraction, after 1-h degradation at 400℃

PP-T2-5h: Product carbon number distributions for three-fraction, after 5-h degradation at 400℃

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DATA-SPECIFIC INFORMATION FOR: 6.Supplementary Figure 9.xlsx

1. Number of variables: 2

2. Variable List:

   *m/z: ratio of mass and charge number

   *intensity: Detector intensity from mass spectroscopy

3. abbrevations:

APCI-MS: atmospheric pressure chemical ionization mass spectroscopy

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DATA-SPECIFIC INFORMATION FOR: 7.Supplementary Figure 15a-c.xlsx

1. Number of variables: 4

2. Variable List:

   *time (min): Elution time from HP-GPC

   *intensity: Detector intensity from HP-GPC

   *m/z: ratio of mass and charge number on APCI-MS

   *intensity: Detector intensity from APCI-MS

3. abbrevations:

HP-GPC: High temperature gel permeation chromatography

APCI-MS: atmospheric pressure chemical ionization mass spectroscopy

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DATA-SPECIFIC INFORMATION FOR: 8.Supplementary Figure 16.xlsx

1. Number of variables: 3

2. Variable List:

   *Temperature (C): time

   *time (min): time

   *weight (%) or mass (%): percentage of remianing weight or mass

   *DSC (uV/mg): DSC energy flow

3. Abbrevations:

DSC: Differential scanning calorimeters 

TGA: Thermogravimetric analysis

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DATA-SPECIFIC INFORMATION FOR: 9.Supplementary Figure 22f. h.xlsx

1. Number of variables: 2

2. Variable List:

   *sample name: name of degradation samples, the purities decrease from PP-T2 to PP-T2W3

   *relative intensity: relative intensity of carbon over CDCl3 reference

3. Abbrevations:

PP-T2W1-5h: fractionated products from W1 using three-fraction reactors;  after 5-h degradation at 400℃

PP-T2W2-5h:fractionated products from W2 using three-fraction reactors;  after 5-h degradation at 400℃

PP-T2W3-5h:fractionated products from W3 using three-fraction reactors;  after 5-h degradation at 400℃

PP-T2-5h: Product carbon number distributions for three-fraction, after 5-h degradation at 400℃

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DATA-SPECIFIC INFORMATION FOR: 10.Supplementary Figure 23a.xlsx

1. Number of variables: 2

2. Variable List:

   *angle (degree):angles at which the X-rays are diffracted by the crystal lattice

   *intensity: the strength or number of X-ray photons detected at a given angle

3. Abbrevations:

PXRD: Powder X-ray diffraction

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DATA-SPECIFIC INFORMATION FOR: 11.Supplementary Figure 23b.xlsx

1. Number of variables: 2

2. Variable List:

   *m/z: ratio of mass and charge number

   *intensity: Detector intensity from mass spectroscopy

3. abbrevations:

APCI-MS: atmospheric pressure chemical ionization mass spectroscopy

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DATA-SPECIFIC INFORMATION FOR: 12.Supplementary Figure 25b.xlsx

1. Number of variables: 2

2. Variable List:

   *angle (degree):angles at which the X-rays are diffracted by the crystal lattice

   *intensity: the strength or number of X-ray photons detected at a given angle

3. Abbrevations:

PXRD: Powder X-ray diffraction

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DATA-SPECIFIC INFORMATION FOR: 13.Supplementary Figure 25c.xlsx

1. Number of variables: 2

2. Variable List:

   *wavenumber (/cm): wavenumber of a peak acts as a fingerprint for specific chemical bonds

   *intensity: amount of infrared light absorbed by the sample at a specific energy

3. Abbrevations:

FTIR: Fourier Transform Infrared Spectroscopy 

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DATA-SPECIFIC INFORMATION FOR: 14.Supplementary Figure 25d-g.xlsx

1. Number of variables: 2

2. Variable List:

   *binding energy (eV): Binding energy of a peak identifies the element and its chemical state

   *intensity: the number of photoelectrons detected at a given binding energy

3. Abbrevations:

XPS: X-ray photoelectron spectroscopy

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DATA-SPECIFIC INFORMATION FOR: 15.Supplementary Figure 31.xlsx

1. Number of variables: 2

2. Variable List:

   *Wavelength (nm): the energy of the light passed through or absorbed by the sample

   *intensity: ow much light is absorbed by the sample at a specific wavelength

3. Abbrevations:

UV-vis: UV-Vis Spectroscopy

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DATA-SPECIFIC INFORMATION FOR: 16.Figure 4a.monva 

Experiment: HMBC

deuterated solvent: D2O

characterization parameters

relaxation time:2 s 

size of fid F1: 400

Temperature: 50 C

scan number: 16

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DATA-SPECIFIC INFORMATION FOR: 17. Supplementary Figure 10 & S22b.monva

Experiment: HMBC

deuterated solvent: CDCl3

characterization parameters

relaxation time:2 s 

size of fid F1: 400

Temperature: room temperature

scan number: 16

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DATA-SPECIFIC INFORMATION FOR: 18.Supplementary Figure 22e. g.monva

Experiment: C NMR

deuterated solvent: CDCl3

characterization parameters

relaxation time:2 s 

Temperature: room temperature

scan number: 1024

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DATA-SPECIFIC INFORMATION FOR: 19.Supplementary Figure 23c.monva

Experiment: HMBC

deuterated solvent: CDCl3

characterization parameters

relaxation time:2 s 

Temperature: room temperature

scan number: 16

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DATA-SPECIFIC INFORMATION FOR: 20.Supplementary Figure 25a.monva

Experiment: H NMR

deuterated solvent: CDCl3

characterization parameters

relaxation time:2 s 

Temperature: room temperature

scan number: 16

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DATA-SPECIFIC INFORMATION FOR: 21.Supplementary Figure 27.monva

deuterated solvent: D2O

characterization parameters

relaxation time:2 s 

size of fid F1: 400

Temperature:50℃

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## Sharing/Access information

Links to other publicly accessible locations of the data:

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Data was derived from the following sources:

N/A 

## Code/Software

Excel and Mestrenova software are required to open the .xls and .mnova files, respectively.

Adobe Illustrator or other .ai editors and readers are required to open Figure 5.ai