等离子体破裂期间电流猝灭特征研究

等离子体破裂会对托卡马克装置的安全运行造成严重威胁.等离子体破裂期间电流猝灭速率与电磁负载的大小及逃逸电流平台的形成都密切相关.本文对HL-2A装置等离子体破裂进行了统计分析,统计选用等离子电流的两个衰减区间90%-10%和80%-20%.分析结果表明:HL-2A装置等离子体破裂有四种不同的电流猝灭波形,两个衰减区间最小电流猝灭时间的参数区分别为2.6 ms和2.2 ms,并且不同衰减区间下平均电流猝灭时间统计分布明显不同.     

FeCoCrCuNi高熵合金裂纹及孔洞结构力学与微观构象演化机理的分子动力学模拟研究

本文采用分子动力学方法研究了FeCoCrCuNi高熵合金裂纹及孔洞模型结构在不同轴向拉伸应变速率下的力学与微观结构演化机理. 结果表明：应变速率越高FeCoCrCuNi裂纹结构对应更高的过冲应变和过冲应力,其主要原因是高拉伸速率会导致高强度的BCC结构及孪晶结构的生成,而BCC结构及孪晶结构的产生进而会抑制应力的下降,通过应力-应变曲线,可知FeCoCrCuNi裂纹模型在轴向应力作用下表现为塑性形变. 对于不同尺寸的孔洞FeCoCrCuNi裂纹模型的应力模拟与结构分析,可以得出：孔洞尺寸越大, FeCoCrCuNi裂纹结构对应的过冲应变和过冲应力越小,其主要原因是大尺寸的孔洞造成孔洞之间产生裂纹的,进而会影响这个材料的屈服应变和屈服强度.     

OH+C2H3F的反应机理及产物支化比反应的理论研究

本文对HOC₂H₃F可能解离通道的势能面进行从头算CCSD(T)/CBS//B3LYP/6-311G(d,p)计算,同时对速率常数进行Rice-Ramsperger-Kassel-Marcus计算. 生成主要产物CH₂CHO+HF最有利的反应途径是OHC₂H₃F→i2→TS14→i6→TS9→i3→TS3→CH₂CHO+HF,其中速率决定步骤是HF通过TS11从CO桥接位置解离,能量比反应物高3.8 kcal/mol. 借助中间态TS14,F原子从C_α迁移到C_β位置生成CH₂O+CH₂F,然后通过中间态TS16,H从O迁移到C_α位置;通过中间态TS5,C-C键断裂生成产物,其能量比反应物低1.8 kcal/mol,比TS11低4.0 kcal/mol.     

甲基环己烷在9∽15.5 eV能量区的真空紫外光电离研究

利用具有同步辐射源的反射式飞行时间质谱仪,研究甲基环己烷的真空紫外光电离和光解离. 观测到母体离子C₇H₁₄⁺和碎片离子C₇H₁₃⁺,C₆H₁₁⁺,C₆H₁₀⁺,C₅H₁₀⁺,C₅H₉⁺,C₄H₈⁺,C₄H₇⁺和C₃H₅⁺的光电离效率曲线. 测定甲基环己烷的电离能为9.80±0.03 eV,通过光电离效率曲线确定其碎片离子的出现势. 在B3LYP/6-31G(d)水平上对过渡态、中间体和产物离子的优化结构进行表征,并使用G3B3方法计算其能量. 提出主要碎片离子的形成通道. 分子内氢迁移和碳开环是甲基环己烷裂解途径中最重要的过程.     

大规模合成具有氧空位的多孔Bi2O3用于有效降解亚甲基蓝

光催化降解有机污染物由于其具有低能耗和绿色环保的特点,已经成为研究的热点. 氧化铋纳米晶体的带隙在2.0∽2.8 eV之间,利用它催化可见光降解有机污染物具有较高的活性,从而引起了越来越多的关注. 尽管近年来已经开发了几种制备Bi₂O₃基半导体材料的方法,但是仍然难以用简单的方法大规模地制备高活性的Bi₂O₃催化剂. 因此,开发简单可行的大规模制备Bi₂O₃纳米晶体的方法对于工业废水处理的潜在应用具有重要意义. 本文通过蚀刻商用BiSn粉末,然后进行热处理,成功地大规模制备了多孔Bi₂O₃. 获得的多孔Bi₂O₃在亚甲基蓝(MB)的光催化降解中表现出优异的活性和稳定性. 对该机理的进一步研究表明,多孔Bi₂O₃合适的能带结构允许生成活性氧物种,例如O₂^-·和·OH,可有效降解MB.     

The structural,electronic and magnetic properties of Ag4M and Ag4MCO (M = Sc–Zn) clusters

The structures, spectra and electronic and magnetic properties of Ag₄M and Ag₄MCO (M?=?Sc–Zn) clusters have been studied using density functional theory and CALYPSO structure searching method. Structural searches show that M atoms except Zn tend to occupy the highest coordination position in the ground state Ag₄M and Ag₄MCO clusters. Carbon monoxide is most easily adsorbed on Ag atom of Ag₄Zn and M atom of other Ag₄M. Infrared and Raman spectra, photoabsorption spectra and photoelectron spectra of Ag₄M and Ag₄MCO clusters are forecasted and can be used to identify these clusters from experiment. Analysis of electronic properties indicates that the adsorption of CO on Ag₄M clusters changes the zero vibrational energy (ZPVE) and increases stability of the host clusters. Dopant atoms except for Zn improve the stability of silver cluster. The Ag₄Ni cluster shows high chemical activity and maximum adsorption energy for carbon monoxide. Magnetism calculations reveal that the magnetic moment of Ag₄M (M?=?Mn–Ni) cluster adsorbed by carbon monoxide is decreased by 2 μ_B. The change of magnetic moment makes it possible to be used as a nanomaterial for carbon monoxide detection. Simultaneously, it is found that the adsorption of CO on Ag₄Cu cluster is a physical adsorption.     

Structural phase transitions in Pd0.8 Si0.2 and Pd0.75 Si0.20 Ag0.05 alloys observed by pac

The phase transition in the alloys Pd_0.8 Si_0.2 and Pd_0.75 Si_0.20 Ag_0.05 have been investigated through the quadrupole interaction of¹¹¹Cd impurities. The quadrupole interactions were measured by means of the TDPAC technique from room temperature up to about 870 K. The variation of the quadrupole interaction with temperature in the alloy PdSiAg shows aT ^3/2 dependence below and above 629 K, with coefficientsB=5.43(25)·10⁻⁵ K^−3/2 andB=3.70(15)·10⁻⁵ K^−3/2, respectively. This demonstrates that the alloy undergoes a phase transition around 629 K. The existence of two electric field gradients observed in the alloy PdSi,V _zz (1)=3.47(54)·10¹⁷ V/cm² andV _zz (2)=2.29(36)·10¹⁷ V/cm², indicates that there are two different¹¹¹Cd sites. The corresponding fractionsf ₁ andf ₂ strongly depend on temperature. Below 520 K, most¹¹¹Cd nuclei are subject to the higher EFGV _zz (1) (f ₁≈70%), whereas above 520 Kf ₁ falls rapidly to zero andV _zz (2) becomes dominant. The temperature dependences of thef ₁ andf ₂ reveal a picture of the phase transition between the two crystal structures.     

ESR在ACEL ZnS:Mn,Cu和ZnS:Cu材料研究中的应用

ZnS:Mn,Cu粉末发光材料的ESR谱随Mn2+浓度和制备条件的不同有着明显的变化。根据耦合Mn2+的ESR谱理论分析,计算ESR谱参数及其饱和现象表明,当Mn2+浓度>0.2%,Mn2+开始形成离子团,Mn2+团的形成和Mn2+离子与晶格间耦合随Mn2+浓度的增大而增强是发光浓度猝灭的主要原因,Mn2+浓度约为0.7%具有最高发光亮度。本文还讨论了退火条件对ZnS:Mn,Cu ESR谱的影响以及老化的ZnS:Cu中Cu2+的ESR谱。