A Molecular Understanding of the Flame Retardant Mechanism of Zinc Stannate/Polypropylene Composites via ReaxFF Simulations
As an important new flame retardant, zinc stannate (ZS) shows wide application prospects due to its many advantages. However, the flame retardant mechanism of composites made with polymer combined with ZS is still unclear. In particular, there is a lack of molecular level description of the micro-sc...
| Main Authors: | , , , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-05-01
|
| Series: | Inorganics |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2304-6740/11/6/233 |
| _version_ | 1797594239294504960 |
|---|---|
| author | Jun Li Meilin Zhu Chang Geng Yingjie Yuan Zewei Fu Shu Yan Rou Feng Yingwu Wang Ying Zhou Liangliang Meng Hui Zhang Hongcun Bai |
| author_facet | Jun Li Meilin Zhu Chang Geng Yingjie Yuan Zewei Fu Shu Yan Rou Feng Yingwu Wang Ying Zhou Liangliang Meng Hui Zhang Hongcun Bai |
| author_sort | Jun Li |
| collection | DOAJ |
| description | As an important new flame retardant, zinc stannate (ZS) shows wide application prospects due to its many advantages. However, the flame retardant mechanism of composites made with polymer combined with ZS is still unclear. In particular, there is a lack of molecular level description of the micro-scale flame retardant mechanism. The combustion mechanism through molecular simulation technology has become an important research paradigm in the field of fire, which can provide new insights for the development of new materials. This work studied the flame retardant mechanism of composites consistent with polypropylene (PP) and ZS using reactive force field molecular dynamics (ReaxFF MD) simulations. A new force field incorporating Sn/Zn/C/H/O components for ZS/PP composites combustion reactions was developed. Twenty different ZS/PP composites were analyzed for their combustion reactions at various temperatures. To investigate the flame retarding mechanism of ZS in composites, the evolutions of reactants, products, and reaction intermediates at the molecular scale were collected. It was revealed that the combustion temperature controlled the degree of oxidation by regulating the consumption of molecular oxygen during PP cracking. An increased combustion temperature reduced the oxygen consumption rate and overall oxygen consumption. As the PP component of composites exceeded 56%, oxygen consumption increased. Evolutions for carbon-containing intermediates and the products in combustions of PP/ZS composites were analyzed. The small carbon-based fragments were more likely to be produced for composites with low PP contents at high temperatures. These results are beneficial to design ZS/PP composites as flame retardant materials. |
| first_indexed | 2024-03-11T02:19:48Z |
| format | Article |
| id | doaj.art-d483905a10d446e8a11ce6c7fa59a394 |
| institution | Directory Open Access Journal |
| issn | 2304-6740 |
| language | English |
| last_indexed | 2024-03-11T02:19:48Z |
| publishDate | 2023-05-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Inorganics |
| spelling | doaj.art-d483905a10d446e8a11ce6c7fa59a3942023-11-18T10:55:07ZengMDPI AGInorganics2304-67402023-05-0111623310.3390/inorganics11060233A Molecular Understanding of the Flame Retardant Mechanism of Zinc Stannate/Polypropylene Composites via ReaxFF SimulationsJun Li0Meilin Zhu1Chang Geng2Yingjie Yuan3Zewei Fu4Shu Yan5Rou Feng6Yingwu Wang7Ying Zhou8Liangliang Meng9Hui Zhang10Hongcun Bai11Yunnan Tin Industry Group (Holding) Co., Ltd., R & D Center, Kunming 650200, ChinaCollege of Basic Medical Sciences, Ningxia Medical University, Yinchuan 750004, ChinaState Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, ChinaYunnan Tin Industry Group (Holding) Co., Ltd., R & D Center, Kunming 650200, ChinaYunnan Tin Industry Group (Holding) Co., Ltd., R & D Center, Kunming 650200, ChinaState Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, ChinaState Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, ChinaYunnan Provincial Academy of Science and Technology, No. 488 Dianchi Road, Kunming 650051, ChinaYunnan Provincial Academy of Science and Technology, No. 488 Dianchi Road, Kunming 650051, ChinaState Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, ChinaState Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, ChinaState Key Laboratory of High-Efficiency Utilization of Coal and Green Chemical Engineering, College of Chemistry and Chemical Engineering, Ningxia University, Yinchuan 750021, ChinaAs an important new flame retardant, zinc stannate (ZS) shows wide application prospects due to its many advantages. However, the flame retardant mechanism of composites made with polymer combined with ZS is still unclear. In particular, there is a lack of molecular level description of the micro-scale flame retardant mechanism. The combustion mechanism through molecular simulation technology has become an important research paradigm in the field of fire, which can provide new insights for the development of new materials. This work studied the flame retardant mechanism of composites consistent with polypropylene (PP) and ZS using reactive force field molecular dynamics (ReaxFF MD) simulations. A new force field incorporating Sn/Zn/C/H/O components for ZS/PP composites combustion reactions was developed. Twenty different ZS/PP composites were analyzed for their combustion reactions at various temperatures. To investigate the flame retarding mechanism of ZS in composites, the evolutions of reactants, products, and reaction intermediates at the molecular scale were collected. It was revealed that the combustion temperature controlled the degree of oxidation by regulating the consumption of molecular oxygen during PP cracking. An increased combustion temperature reduced the oxygen consumption rate and overall oxygen consumption. As the PP component of composites exceeded 56%, oxygen consumption increased. Evolutions for carbon-containing intermediates and the products in combustions of PP/ZS composites were analyzed. The small carbon-based fragments were more likely to be produced for composites with low PP contents at high temperatures. These results are beneficial to design ZS/PP composites as flame retardant materials.https://www.mdpi.com/2304-6740/11/6/233flame retardantzinc stannatepolypropyleneReaxFF MDcombustion |
| spellingShingle | Jun Li Meilin Zhu Chang Geng Yingjie Yuan Zewei Fu Shu Yan Rou Feng Yingwu Wang Ying Zhou Liangliang Meng Hui Zhang Hongcun Bai A Molecular Understanding of the Flame Retardant Mechanism of Zinc Stannate/Polypropylene Composites via ReaxFF Simulations Inorganics flame retardant zinc stannate polypropylene ReaxFF MD combustion |
| title | A Molecular Understanding of the Flame Retardant Mechanism of Zinc Stannate/Polypropylene Composites via ReaxFF Simulations |
| title_full | A Molecular Understanding of the Flame Retardant Mechanism of Zinc Stannate/Polypropylene Composites via ReaxFF Simulations |
| title_fullStr | A Molecular Understanding of the Flame Retardant Mechanism of Zinc Stannate/Polypropylene Composites via ReaxFF Simulations |
| title_full_unstemmed | A Molecular Understanding of the Flame Retardant Mechanism of Zinc Stannate/Polypropylene Composites via ReaxFF Simulations |
| title_short | A Molecular Understanding of the Flame Retardant Mechanism of Zinc Stannate/Polypropylene Composites via ReaxFF Simulations |
| title_sort | molecular understanding of the flame retardant mechanism of zinc stannate polypropylene composites via reaxff simulations |
| topic | flame retardant zinc stannate polypropylene ReaxFF MD combustion |
| url | https://www.mdpi.com/2304-6740/11/6/233 |
| work_keys_str_mv | AT junli amolecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT meilinzhu amolecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT changgeng amolecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT yingjieyuan amolecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT zeweifu amolecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT shuyan amolecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT roufeng amolecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT yingwuwang amolecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT yingzhou amolecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT liangliangmeng amolecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT huizhang amolecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT hongcunbai amolecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT junli molecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT meilinzhu molecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT changgeng molecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT yingjieyuan molecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT zeweifu molecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT shuyan molecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT roufeng molecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT yingwuwang molecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT yingzhou molecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT liangliangmeng molecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT huizhang molecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations AT hongcunbai molecularunderstandingoftheflameretardantmechanismofzincstannatepolypropylenecompositesviareaxffsimulations |