Li2SO4溶液中离子间的缔合相互作用:基于密度泛函理论和分子动力学模拟的研究

基于密度泛函理论,使用B3LYP/aVDZ方法对[Li_2SO_4(H_2O)_n]~0(n=0~10、18)水合团簇的结构和性质进行了系统地研究,并结合Car-Parrinello分子动力学(CPMD)模拟了不同浓度的Li_2SO_4溶液结构,目的在于理解在Li_2SO_4溶液中离子间缔合相互作用及可能存在的物种。研究发现,对于[Li_2SO_4(H_2O)_n]~0(n=0~10、18)水合团簇,双配位单齿螯合接触离子对结构比双配位双齿螯合接触离子对结构更稳定,溶剂共享离子对结构最不稳定。同时,CPMD模拟结果表明,在3.09和3.17 mol/kg的Li_2SO_4溶液中,双配位单齿螯合接触离子对结构仍然是主要物种。以上结果表明在饱和的Li_2SO_4溶液(3.16 mol/kg)中,Li~+和SO_4~(2-)离子间的相互缔合作用主要以双配位单齿螯合接触离子对结构的物种存在,而具有双配位双齿螯合离子对结构的物种占少数,溶剂共享离子对结构几乎不存在。     

Maritime network dynamics before and after international events

Investigating the influence of international events on global maritime networks is a challenging task that must comprehensively incorporate geographical, political, and maritime sciences. Understanding global maritime network dynamics is an initial and critical step in this investigation. This study proposes an automatic identification system (AIS)-based approach to understanding maritime network dynamics before and after international events. In this approach, a spatiotemporal modeling method is introduced to measure the similarity in shipping trends before and after international events. Then, a spatiotemporal analytic framework is proposed to understand the maritime network dynamics by grouping similar situation, and assessing possible indirect effects within a network. Finally, three case studies of international events, military conflict, lifted economic sanctions, and government elections, were used to investigate the observed network dynamics possibly affected by international events. The results indicate that container, tanker, and bulk shipping between India and its connected countries all declined more than 69% after military conflicts between India and Pakistan in August 2015. Tanker shipping between Iran and the United Arab Emirates increased 51% after economic sanctions on Iran were lifted. Container shipping between Sri Lanka and Singapore, Malaysia, and India increased more than 74% after the general election in Sri Lanka. These investigations demonstrate the feasibility of the proposed approach in assessing the possible effects of international events on maritime network dynamics.     

基于组网观测的那曲土壤湿度不同时间尺度的变化特征

利用第三次青藏高原大气科学试验的土壤湿度观测数据,分析了那曲多空间尺度组网观测的28个站2、5、10、20和30 cm 5个不同深度土壤湿度的季节变化和日变化特征,并对比讨论了土壤湿度站点间的差异。分析表明,各层土壤湿度均存在显著的季节变化。冬春季节,20 cm以上土壤湿度随深度变浅而减小。夏秋季节土壤湿度随深度增加而减小,并分别在7月上、中旬和9月出现两个峰值。10月以后进入土壤湿度衰减期。土壤温度和土壤湿度存在协同变化关系。在一定的温度范围内,土壤发生冻结-融化过程,引起土壤湿度变化。在太阳辐射加热下,土壤表层水分蒸发,进而影响土壤温度。不同观测站间土壤湿度差异较大,夏秋季离散性大于冬春季。不同季节土壤湿度的日变化存在差异。春季10 cm以上土壤湿度日变化明显,08-10时（北京时）达到最低,19-20时达到最高。夏季土壤湿度日变化较为平缓。秋季2 cm深度土壤湿度日变化明显。线性拟合结果表明,1、4、10月土壤湿度和土壤温度为正相关关系。但是在夏季,土壤湿度与土壤温度为负相关。站点间土壤湿度变化的离散性表明,多测站才能全面体现青藏高原某区域的陆面状态。文中结果为青藏高原地区土壤湿度卫星参数验证和数值模式参数化提供了多角度的观测依据。      

试从土壤物质迁移与积累论亚热带北界的划分--以河南省伏牛山为例

对伏牛山中段南坡不同海拔高度7 个土壤剖面进行了野外调查和室内土壤理化分析,选择土壤氧化物迁移系数、硅铝铁率、活性铁与全铁之比、活性锰与全锰之比、Ba值、β值等指标,运用聚类分析等方法,从土壤物质迁移和积累角度深入探讨了河南省伏牛山南坡亚热带北界的划分。研究结果表明,该界线大约在海拔950 m左右。