Transportation behaviour of OH and H2O2 in plasma-treated waterThe transportation of plasma-generated species through a liquid environment is a key step within the plasma-driven biocatalysis process, but is also of great importance for other systems with plasma-liquid interfaces. The aim of this study is to explore the transportation processes and lifetime of plasma-generated species in an aqueous solution. Therefore, a combination of experimental methods, reactive molecular dynamics simulations, and reaction-diffusion modelling was used. Experimentally, an atmospheric pressure plasma jet was used to treat an aqueous sample. Convective transport was visualized by particle image velocimetry in the plasma-treated water. Chemiluminescence measurements of OH were conducted by the use of luminol and 2D-UV-absorption spectroscopy was used to detect H2O2 in the plasma-treated water. The strength of convective transport was found to decrease with the gas flow rate through the jet, and at low gas flows, an effective diffusion coefficient for H2O2 could be calculated. OH was mainly present at the liquid surface under all treatments investigated. The reactive molecular dynamics simulations form the basic model of an ideal system, where all transportation is purely diffusion-driven, and molecular diffusion coefficients can be calculated. The results of the MD simulations were compared with the experimental studies to gain a deeper understanding of the differences between the ideal and the real system. To bridge the gap between the time scales of the MD simulations and the experiments, a kinetic model was used to understand the spatio-temporal changes and the influence of transport mechanisms and reaction chemistry. For low flow rate cases good agreement between experimental measurements and kinetic modelling could be obtained when the experimentally measured effective diffusion coefficient was used as input to the model. The differences in the H2O2 concentration profiles in the liquid when using the molecular diffusion coefficient derived from MD and the effective diffusion coefficient from the experimental measurements are highlighted.
]]>atmospheric pressure plasma jetH2O2kinetic simulationmolecular dynamic simulationmulti-scale analysisOHtransportationPlasma in Liquidse474bf36-73f8-4cf7-974b-cb5638c68bfa2025-01-21T12:28:34+01:002025-06-08T19:13:15+02:00en-GBfigure_02_a_0,5slmPlot data of the chemiluminescence signal of luminol shown as 2D map at a gas flow rate of 0.5slm.
]]>2025-01-22T09:24:43+01:002025-02-14T12:20:40+01:00text/plaintxt1193876https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/4ad6efc1-175e-4e8b-b6dbfigure_02_a_1,0slmPlot data of the chemiluminescence signal of luminol shown as 2D map at a gas flow rate of 1.0slm.
]]>2025-01-22T09:25:12+01:002025-02-14T12:20:16+01:00text/plaintxt1174690https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/5f4738fd-f75e-4847-905bfigure_02_a_2,0slmPlot data of the chemiluminescence signal of luminol shown as 2D map at a gas flow rate of 0.5slm.
]]>2025-01-22T09:25:28+01:002025-02-14T12:20:40+01:00text/plaintxt1177476https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/c65a9166-8149-457e-bc17figure_02_b_0,5slmPlot data of the PIV images displayed as a 2D map at a gas flow rate of 0.5slm. The zip folder contains 6 txt files with the data, a txt file with a description of the content and display of the data as well as Python code for displaying the PIV images with the Python package openpiv.
]]>2025-01-22T09:27:36+01:002025-02-14T12:20:40+01:00application/zipzip47823https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/017d8210-2ec1-4bb6-a30efigure_02_b_1,0slmPlot data of the PIV images displayed as a 2D map at a gas flow rate of 1.0slm. The zip folder contains 6 txt files with the data, a txt file with a description of the content and display of the data as well as Python code for displaying the PIV images with the Python package openpiv.
]]>2025-01-22T09:27:52+01:002025-02-14T12:20:40+01:00application/zipzip48920https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/65ca7e49-25cc-4652-981bfigure_02_b_2,0slmPlot data of the PIV images displayed as a 2D map at a gas flow rate of 2.0slm. The zip folder contains 6 txt files with the data, a txt file with a description of the content and display of the data as well as Python code for displaying the PIV images with the Python package openpiv.
]]>2025-01-22T09:28:08+01:002025-02-14T12:20:40+01:00application/zipzip47208https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/d6f67afb-f4bf-4839-a716figure_03_0,5slmPlot data of the UV absorption of H2O2 at various depths at a gas flow rate of 0.5slm.
]]>2025-01-22T09:28:54+01:002025-02-14T12:20:40+01:00text/plaintxt169929https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/0e9cb0f7-d9c2-44ea-8a3cfigure_03_1,0slmPlot data of the UV absorption of H2O2 at various depths at a gas flow rate of 1.0slm.
]]>2025-01-22T09:29:11+01:002025-02-14T12:20:40+01:00text/plaintxt163048https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/d25a2f88-423d-4a2d-a1e0figure_03_2,0slmPlot data of the UV absorption of H2O2 at various depths at a gas flow rate of 2.0slm.
]]>2025-01-22T09:29:34+01:002025-02-14T12:20:40+01:00text/plaintxt162391https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/bc863b7c-56ab-42ec-8bedfigure_04_a_total_absorbance_meanPlot data of the UV absorption of H2O2 during a long treatment of 30 minutes at a gas flow rate of 0.25slm. These data represent the mean of the three measurements.
]]>2025-01-22T09:36:28+01:002025-02-14T12:20:40+01:00text/plaintxt164599https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/c5f31817-a3d4-4683-9d37figure_04_a_total_absorbance_maxPlot data of the UV absorption of H2O2 during a long treatment of 30 minutes at a gas flow rate of 0.25slm. These data represent the mean plus standard deviation of the three measurements.
]]>2025-01-22T09:37:32+01:002025-02-14T12:20:42+01:00text/plaintxt162657https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/a40cdef2-33eb-41ef-928bfigure_04_a_total_absorbance_minPlot data of the UV absorption of H2O2 during a long treatment of 30 minutes at a gas flow rate of 0.25slm. These data represent the mean minus standard deviation of the three measurements.
]]>2025-01-22T09:38:36+01:002025-02-14T12:20:42+01:00text/plaintxt165772https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/9e769071-9ed1-455c-884ffigure_04_bPlot data to determine the effective diffusion coefficient.
]]>2025-01-22T09:39:33+01:002025-02-14T12:20:42+01:00text/plaintxt478https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/24877fc7-e7c4-4feb-803efigure_05_aTemperature-dependent diffusion coefficients
]]>2025-02-12T13:27:10+01:002025-02-14T12:20:42+01:00text/plaintxt1196https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/165f3cd0-c995-4235-bb73figure_06_a_H2O2Lifetime of solvated H2O2 at 278 K and 363 K
]]>2025-02-12T13:29:20+01:002025-02-14T12:20:40+01:00text/plaintxt15676https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/a1b879c7-5c80-4e4d-b76bfigure_06_b_H2O2Lifetime of solvated H2O2 with different initial concentrations
]]>2025-02-12T13:33:13+01:002025-02-14T12:20:42+01:00text/plaintxt19852https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/5ca79548-b20d-4b23-9754figure_06_a_OHLifetime of solvated OH at 278 K and 363 K
]]>2025-02-12T13:33:59+01:002025-02-14T12:20:42+01:00text/plaintxt15920https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/aa744728-ec15-4e7d-b142figure_06_b_OHLifetime of solvated OH with different initial concentrations
]]>2025-02-12T13:35:56+01:002025-02-14T12:20:42+01:00text/plaintxt32284https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/26a7a928-e68b-471a-b2ecMD simulation files for figure 05 and 06The folder contains the basic files to reproduce the MD simulation of the diffusion lifetime studies of H2O2 and OH.
]]>2025-02-12T14:29:23+01:002025-02-14T12:20:42+01:00application/zipzip1142060https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/0fd3ddca-84ef-4988-8589figure_07_bSpecies analysis of solvent and 100 H2O2 molecules over time.
]]>2025-02-12T14:31:53+01:002025-02-14T12:20:42+01:00text/plaintxt5222https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/8a6f7134-fce8-4afb-ab7eMD simulation files for figure 07The folder contains the basic files to reproduce the MD simulation of the shootig simulations of H2O2 and OH.
]]>2025-02-12T14:33:23+01:002025-02-14T12:20:42+01:00application/zipzip11274678https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/4c416642-317a-455e-b11bfigure_08_aH2O2 concentration over simulation time and penetration depth into the liquid for the experimentally obtained effective diffusion coefficient of H2O2
]]>2025-02-12T14:44:13+01:002025-02-14T12:20:44+01:00text/plaintxt318144504https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/615a0660-6c73-4fea-bbfcfigure_08_bH2O2 concentration over simulation time and penetration depth into the liquid for the MD-simulated molecular diffusion coefficient of H2O2.
]]>2025-02-12T14:49:32+01:002025-02-14T12:20:44+01:00text/plaintxt318144504https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/0d0c999e-0c48-4254-9a89figure_09Species concentration of H2O2 and OH over penetration depth into the liquid at 1 μs and 200 s simulation time for the experimentally obtained effective diffusion coefficient of H2O2 and the MD-simulated molecular diffusion coefficient of H2O2. The diffusion coefficient of OH is the MD-simulated molecular diffusion coefficient.
]]>2025-02-12T14:53:21+01:002025-02-14T12:20:44+01:00text/plaintxt810126https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/60f8b7dc-c95f-4950-b704figure_09Species concentration of H2O2 and OH over penetration depth into the liquid at 1 μs and 200 s simulation time for the experimentally obtained effective diffusion coefficient of H2O2 and the MD-simulated molecular diffusion coefficient of H2O2. The diffusion coefficient of OH is the MD-simulated molecular diffusion coefficient.
]]>2025-02-12T14:53:30+01:002025-02-14T12:20:44+01:00text/plaintxt810126https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/18952be3-1bfd-491e-86abfigure_10_experimentExperimentally measured and normalised H2O2 concentration over time at various depths within the liquid.
]]>2025-02-12T14:56:53+01:002025-02-14T12:20:44+01:00text/plaintxt357320https://rdpcidat.rub.de/dataset/transportation-behaviour-oh-and-h2o2%C2%A0-plasma-treated-water/resource/982b6025-2fe7-40a0-85ffDKANhttps://rdpcidat.rub.de