Microencapsulation preparation data
Description
The microencapsulated inhibitors were experimentally prepared and the inhibition effect and inhibition mechanism of the inhibitors were investigated by temperature programmed experiments, thermogravimetric experiments, infrared spectroscopy experiments and quantum chemical simulations.Preparation and experimental data on microencapsulated inhibitors and other correlations.
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Temperature-programmed experiment Raw coal and processed coal samples were tested using a coal spontaneous combustion characterization test system, in which the microencapsulated inhibitor wall/core ratios were 2:1, 3:1, and 4:1. During the test, the airflow rate was set to 80 mL/min, the temperature ramp rate was set to 1°C/min, and one injection was carried out when the temperature rose by 10°C. The gas composition was examined via gas chromatography, and when the temperature of the test furnace reached 220°C, it no longer increased, and the experiment was completed. TG/DSC After adding the microcapsule inhibitor, a simultaneous thermal analyzer was used to analyze the characteristic point temperatures of the raw coal and the coal samples. The model number of the simultaneous thermal analyzer is NETZSCH STA449F503030247.First, 8–10 mg of raw coal, microcapsules, and microcapsules with different wall/core ratios were weighed. The heating rate was established at 10°C/min, covering the temperature range from 30 to 800°C. During the experiments, 50 mL/min of standard air was continuously passed through. An infrared spectrometer (Thermo Scientific Nicolet iS20) was used for the experiments. Raw coal was mixed with the microcapsule inhibitor according to the mass ratio of 10:1 and was heated to 100 and 200°C. The wall/core ratio of this microcapsule inhibitor was 3:1. After cooling, the prepared coal samples were mixed with KBr in the ratio of 1:180, and after grinding sufficiently, the mixed powder was placed in a tablet press for tableting. The number of scans per sample was 32 with a resolution of 4, a sampling gain of 4, a moving mirror speed of 0.4747, and a scanning range of 4000–400 cm−1. molecular dynamics simulation: Two systems were established during the simulation, namely, a water and bituminous coal mixture and a system comprising water, inhibitor, and bituminous coal. The system configurations are depicted in Figure 2. The system included 1000 water molecules, 10 bituminous coal molecules, 1000 water molecules, 5 APG-12 molecules, 5 BHA molecules, and 10 bituminous coal molecules. After the model was built, the model was geometrically optimized using COMPASS II Forcefield for optimization, and the charge assignment was selected as Forcefield assigned. Then, an annealing dynamics simulation was carried out. The NVT system was selected, the Nose temperature control method was used, and the temperature range was 300–800 K. The heating rate was set at 50 K per unit of time, and the simulation duration was 200 ps. The number of cycles was 15, and the structural system with the lowest energy was selected at the end of the simulation. After optimization, molecular dynamics simulations were performed using the Dynamic task in the Forcite module by selecting the NVT system and using the Nosé temperature regulator at 298 K. A simulation duration of 300 ps was also used.