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含Cl反应力场ReaxFF的评估
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作者 肖卓君 肖斌 +6 位作者 何祺 王晴晴 刘馥 刘艳洁 王宁 李伟 刘轶 《火炸药学报》 EI CAS CSCD 北大核心 2024年第1期81-90,共10页
为考察反应分子力场ReaxFF对高氯酸铵(AP)推进剂材料模拟的适应性,从文献中选取了两种含C/H/O/N/Cl有机反应力场,对AP系统中含Cl的典型小分子进行结构和能量扫描计算,并对AP高温裂解过程进行了反应分子动力学模拟。通过对比反应力场与... 为考察反应分子力场ReaxFF对高氯酸铵(AP)推进剂材料模拟的适应性,从文献中选取了两种含C/H/O/N/Cl有机反应力场,对AP系统中含Cl的典型小分子进行结构和能量扫描计算,并对AP高温裂解过程进行了反应分子动力学模拟。通过对比反应力场与量子力学计算结果发现,现有的含Cl有机反应力场在计算HCl以及部分含H、Cl元素的小分子能量时表现较好,但无法合理描述含高价Cl小分子以及含N、O元素小分子的化学键形成和断裂行为。根据力场分子动力学模拟结果的物种分析,现有的反应力场模拟获得了H_(2)O、O_(2)、NH_(3)、HCl等产物小分子,但未能复现ClO_(2)、HClO 4等高价Cl产物以及NO_(2)、N_(2)O的生成,与实验观测有显著差距。 展开更多
关键词 量子力学 含cl反应力场ReaxFF 反应分子动力学 高氯酸铵 AP 固体推进剂
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含C1矿化物的多元复合矿化剂的烧成工艺
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作者 黄申发 《水泥》 CAS 1990年第5期10-15,共6页
本文通过试验的方法,阐明了含Cl矿化物的多元复合矿化剂比二元复合矿化剂更为优越,更具经济性,并提出了多元复合矿化剂的加成反应原理。
关键词 复合矿化剂 含cl 矿化物 烧成
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Role of Ni content in improvement of corrosion resistance of Zn-Ni alloy in 3.5% Na Cl solution. Part I: Polarization and impedance studies 被引量:2
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作者 Hany M.ABD EL-LATEEF Abdel-Rahman EL-SAYED Hossnia S.MOHRAN 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2015年第8期2807-2816,共10页
Zn plays an important role in the protection of iron and steel from corrosion in sea water, and the alloying of Zn and Ni can improve its corrosion resistance. The corrosion behavior of Zn?Ni alloys in synthetic sea ... Zn plays an important role in the protection of iron and steel from corrosion in sea water, and the alloying of Zn and Ni can improve its corrosion resistance. The corrosion behavior of Zn?Ni alloys in synthetic sea water (3.5% NaCl, mass fraction) was studied using Tafel plot and electrochemical impedance spectroscopy (EIS) techniques. The corrosion resistance of the investigated alloys with various Ni contents (0.5%?10%, mass fraction) was compared with that of Zn. The results show that the corrosion resistance of Zn?Ni alloys (except 0.5% Ni) is superior to that of Zn. The 10% Ni gives the highest corrosion resistance due to the formation ofγ-Zn3Ni withγ-ZnNi phases in the alloy. In the case of alloy I (0.5% Ni), it exhibits a higher corrosion rate (less corrosion resistance) than Zn. 展开更多
关键词 Zn-Ni alloy Ni content corrosion resistance cl- ions IMPEDANCE POLARIZATION
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Inhibiting effect of[HOEmim][BF_4]and[Amim]Cl ionic liquids on the cross-linking reaction of bituminous coal 被引量:3
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作者 Wang Lanyun Xu Yongliang +1 位作者 Wang Shaokun Song Zhipeng 《International Journal of Mining Science and Technology》 SCIE EI CSCD 2016年第2期353-359,共7页
In order to reduce the hazard of coal spontaneous combustion,the cross-linking reaction between O-containing functional groups of coal should be inhibited.So the inhibitory effect of an ionic liquid(IL) on the cross-l... In order to reduce the hazard of coal spontaneous combustion,the cross-linking reaction between O-containing functional groups of coal should be inhibited.So the inhibitory effect of an ionic liquid(IL) on the cross-linking reaction was studied.The O-containing functional groups change the weight loss and H_2O,CO_2,CO yields of bituminous coal before and after[H0Emim][BF_4]and[Amim]Cl pre-treatment and were detected by Fourier Transform Infrared spectroscopy(FT1R) and Thermo Gravimetric(TC) analysis.The results show that | AmimjCI has a weaker ability to inhibit the cross-linking reaction of bituminous coal compared to[HOEmim][BF_4].Besides,based on Quantum Chemistry calculation,it was found that the different inhibiting effects of |H0Emim][BF_4]and[Amim]Cl are greatly related to their anions and the H linked with C2 atom on the imidazole ring.The H-donor ability of coal will be enhanced by[HOEmim][BF_4]leading to a weaker cross-linking reaction of coal. 展开更多
关键词 Ionic liquid Inhibit Cross-linking reaction Bituminous coal
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飞机座舱玻璃爆裂原因分析
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作者 孙炜 范金娟 刘槟滔 《失效分析与预防》 2020年第3期202-206,共5页
飞机在起飞爬升过程中座舱玻璃发生爆裂。采用目视对座舱玻璃外观进行检查,采用体视显微镜对玻璃失效特征进行宏观观察,采用扫描电子显微镜对开裂断口进行微观观察,采用能谱测试及红外光谱测试对腐蚀成分进行分析,并对其他架次飞机座舱... 飞机在起飞爬升过程中座舱玻璃发生爆裂。采用目视对座舱玻璃外观进行检查,采用体视显微镜对玻璃失效特征进行宏观观察,采用扫描电子显微镜对开裂断口进行微观观察,采用能谱测试及红外光谱测试对腐蚀成分进行分析,并对其他架次飞机座舱玻璃的腐蚀情况进行检测,综合分析座舱玻璃失效的原因,并提出解决措施。结果表明:座舱玻璃断裂为疲劳断裂,失效原因是胶粘剂中的含Cl有机物对有机玻璃产生溶剂腐蚀所致;建议丙烯酸酯胶粘剂中的原材料过氧化苯甲酰选用干燥处理,避免胶粘剂中混入氯仿。 展开更多
关键词 有机玻璃 疲劳 溶剂腐蚀 胶黏剂 含cl有机物
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