The blending process for polymer derivatives makes it suitable for providing superior properties to more economic materials. In addition, the importance of the blending process increased with the addition of nano scale metal oxide (MO), due to their versatile applications in gas sensors, biosensor and solar cells. As a result of blending, many important properties of the materials are changed, including electronic properties, thermal properties such as enthalpy, entropy, heat capacity and final heat of formation and surface properties. This leads to continuous experimental and theoretical monitoring of the materials used for blending. A theoretical study on the electronic and thermal properties of polyvinyl alcohol (PVA) blended with polypropylene (PP) was therefore conducted using the functional density theory DFT: B3LYP/ LANL2DZ. Results indicate PVA/PP is becoming more reactive. The addition of zinc oxide (ZnO) greatly enhances the electronic characteristics of the structures studied and confirms their applicability in the production of sensing devices. It was found that, as an adsorbed state, H 2 S interacted with 4PVA/4PP/4OZn blend, the TDM increased to 10.0896 Debye and HOMO/LUMO band gap energy decreased to 0.6065 eV indicating the suitability of the presented blend for H 2 S gas sensing.

中文翻译：

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聚乙烯醇/聚丙烯/氧化锌纳米复合材料作为传感器的应用：建模方法

聚合物衍生物的共混工艺使其适合为更经济的材料提供卓越的性能。此外，由于纳米级金属氧化物 (MO) 在气体传感器、生物传感器和太阳能电池中的广泛应用，混合过程的重要性随着纳米级金属氧化物 (MO) 的添加而增加。由于混合，材料的许多重要特性发生了变化，包括电子特性、热特性，如焓、熵、热容量和最终形成热以及表面特性。这导致对用于混合的材料进行连续的实验和理论监测。因此，使用功能密度理论 DFT：B3LYP/LANL2DZ 对与聚丙烯 (PP) 共混的聚乙烯醇 (PVA) 的电子和热性能进行了理论研究。结果表明 PVA/PP 变得更具反应性。氧化锌 (ZnO) 的添加极大地增强了所研究结构的电子特性，并证实了它们在传感设备生产中的适用性。发现，作为吸附态，H 2 S 与 4PVA/4PP/4OZn 共混物相互作用，TDM 增加到 10.0896 Debye 并且 HOMO/LUMO 带隙能量降低到 0.6065 eV，表明所提出的共混物适用于 H 2 S气体感应。