Chemical alteration of tephra in the depositional environment: theoretical stability modelling

The study of the chemical stability of vitreous material in aqueous media is well‐established. There has to date been little consideration of the implications of variations in the chemical durability of tephra in Quaternary tephrochronology. Chemical alteration can take the form of cationic leaching from the matrix, or complete destruction of the silica network, either of which could constrain the ability to chemically identify distal tephra. Here we apply established models of vitreous durability to the published chemical analyses of a large number of Icelandic tephras in order to predict their relative durabilities under equivalent conditions. This suggests that some important tephras have relatively poor chemical stability, and that rhyolitic tephras are, in general, more stable than basaltic. We conclude that tephras should be expected to show predictable differential chemical stability in the post‐depositional environment. Copyright © 2003 John Wiley & Sons, Ltd.     

岩浆熔体NBO／T值计算法的改进

本文提出了一种更切合实际的NBO/T值计算方法。挥发分对熔体结构影响较大,计算NBO/T值时必须予以考虑。岩浆岩是岩浆在演化过程中逸失大量挥发分后冷却结晶的产物,需用热力学方法计算熔体的挥发组分特别是水的含量。水主要由OH~-对NBO/T值产生影响,提出了计算熔体X_(OH)和相应调整其他氧化物在熔体中含量的公式。对于H_2O、F、CO_2和P_2O_5如何参加计算的问题也作了讨论。     

中国东部新生代玄武岩熔体结构与地球物理场的关系

中国东部新生代玄武岩被划分为拉斑玄武岩套、白榴玄武岩套和碱性玄武岩套,其中后者又分为内、中、外3个带。本文通过计算各岩套及岩带的NBO/T等熔体结构特征值,并结合地球物理场特征综合研究,认为各岩套及岩带熔体结构特征不仅有着明显差异,而且与地球物理场特征密切关联,其中NBO/T值与重力异常值呈负相关,与重力异常梯度和地壳厚度呈正相关。并且,产于深断裂带的玄武岩,其NBO/T值较大,而产于地台、地块的玄武岩,其NBO/T值较小。     

8-羟基喹啉锰配合物结构和电子性质的密度泛函研究

用密度泛函理论(DFT)B3LYP方法,对8-羟基喹啉锰配合物进行理论研究,探讨配合物的结构,分子轨道成份和能级、电荷分布、自然键轨道等。Mn与8-羟基喹啉中的N原子和O原子形成不对称六配位的稳定配合物,其中Mn与N的平均配位键长为0.207 2 nm,Mn与O的平均配位键长为0.188 7 nm。金属Mn对前线轨道的贡献很大,在HOMO轨道中占29.39%,在LUMO轨道中占58.62%。