改型凹凸棒土对磷酸根吸附性能的研究

天然凹凸棒土(AT)经盐酸和热处理制得活化凹凸棒土(MAT),以壳聚糖改性MAT制得复合吸附剂(CMAT)。用扫描电镜(SEM)和红外光谱(IR)对AT、MAT和CMAT的结构进行了表征。考察了磷酸盐溶液初始浓度、pH、吸附时间以及吸附温度对CMAT和MAT吸附磷酸根性能的影响,得出了适宜的吸附条件。用IR对适宜条件下吸附产物的结构进行了表征。结果表明,CMAT吸附磷酸根的适宜条件为:磷酸盐溶液初始浓度0.310 6 g.L-1,pH 4.70~6.72,吸附时间1 h,吸附温度35℃,在该条件下最大吸附容量为90.6 mg.g-1;MAT吸附的适宜条件为:磷酸盐溶液初始浓度0.2101 g.L-1,pH 3.61~5.81,吸附时间1 h,吸附温度35℃,在该条件下最大吸附容量为68.9 mg.g-1。在相同实验条件下,CMAT对磷酸根的吸附性能高于MAT,且二者的吸附行为均符合Langmu ir和Freund lich吸附等温式。IR分析表明,CMAT对磷酸根的吸附包含化学吸附和物理吸附两个过程,而MAT主要是物理吸附。     

氨基硅烷偶联剂改性凹凸棒土的制备及其吸附性能

采用双氨基硅烷偶联剂KH-792对盐酸改性凹凸棒土(HATT)进行改性,使用FTIR、TGA、DSC、XRD和BET等对目标产物(KHATT)进行了表征。 研究了KHATT对模拟水样中Cr(Ⅵ)的吸附性能,系统考察了模拟水样中Cr(Ⅵ)的初始浓度、pH值、吸附时间及KHATT用量等因素对Cr(Ⅳ)去除率的影响。 结果表明,在KHATT用量为3 g/L、吸附时间为40 min、pH值为5.5的条件下,KHATT对Cr(Ⅵ)的去除率最高,达85.15%;且KHATT经再生后第4次的吸附量仍可达到第1次吸附量的90%以上。 对吸附的过程和机理进行了初步探讨。     

磁性壳聚糖微球的制备及对Cr(Ⅵ)的吸附性能研究

用壳聚糖包埋磁流体,用戊二醛交联制成磁性壳聚糖微球,并用红外光谱表征其结构。用制备的磁性壳聚糖微球吸附Cr(Ⅵ)离子,考察了其对Cr(Ⅵ)离子的吸附性能;探讨了吸附时间、溶液pH值、吸附剂用量、温度、Cr(Ⅵ)起始浓度以及其他离子存在对Cr(Ⅵ)离子去除率的影响。实验结果表明,磁性壳聚糖微球吸附Cr(Ⅵ)离子的最佳条件为:吸附平衡时间40 min,最佳吸附pH值6左右,磁性壳聚糖微球用量10 mg,温度升高有利于提高磁性壳聚糖微球的吸附效率,Cr(Ⅵ)离子起始质量浓度为12μg/mL,无机盐的存在引起磁性壳聚糖微球的吸附性能降低。并且考察了吸附剂的再生性能,实验结果表明磁性壳聚糖微球具有良好的重复使用性。     

壳聚糖及其改性衍生物对锆(Ⅳ)离子的吸附研究

壳聚糖经双氧水降解得到低分子量壳聚糖,用水杨醛对低分子量壳聚糖进行化学改性得到其相应的衍生物.分别研究了壳聚糖和水杨醛改性的低分子量壳聚糖对锆(Ⅳ)离子的吸附,考察了锆(Ⅳ)离子起始浓度、溶液pH值、吸附时间以及温度对这两种吸附剂吸附锆(Ⅳ)离子性能的影响,得出了最佳吸附条件.用红外对最佳条件下的吸附产物进行了表征.结果表明,壳聚糖吸附锆离子的最佳条件为:锆(Ⅳ)离子的起始浓度为6.5×10-4g/mL,振摇时间为6.5h,pH值为5～6;水杨醛改性的低分子量壳聚糖吸附锆离子的最佳条件为:锆离子的起始浓度为4.7×10-4g/mL,振摇时间为5h,pH值为5～6.这两种吸附剂对锆(Ⅳ)离子的吸附受温度影响均不大,吸附行为均满足Langmuir等温式.红外光谱分析表明,锆(Ⅳ)离子与这两种吸附剂均发生了配位作用.     

生物吸附剂菹草干粉对Cr(Ⅵ)的吸附性能

开发了高效去除重金属Cr(Ⅵ)污染的生物吸附剂,菹草(Potamogeton crispus)干粉吸附剂,通过单因素分析考察了吸附时间、吸附剂颗粒大小、溶液初始pH值、吸附剂用量、Cr(Ⅵ)初始浓度以及离子强度等对重金属离子Cr(Ⅵ)的吸附性能。 结果表明,对吸附效果影响显著的因素有Cr(Ⅵ)初始浓度、吸附剂颗粒大小、溶液初始pH值和离子强度;其吸附行为符合准二级动力学方程,相关系数为0.9998;菹草对Cr(Ⅵ)的吸附等温线符合Langmuir方程。     

有机改性凹凸棒土对腐殖酸的吸附性能研究

合成了十六烷基三甲基氯化铵(CTAC)改性的凹凸棒土吸附剂,并研究了其对水中腐殖酸的吸附行为。通过FTIR、TG对改性前后凹凸棒土进行表征。结果表明,十六烷基三甲基氯化铵成功结合到凹凸棒土表面,结合到凹凸棒土表面的量为9.78%。在25℃时,腐殖酸在吸附剂上吸附行为符合Freundlich方程,吸附动力学符合拟二级动力学方程,初始浓度为54.60~200.20mg/L时,ATP-CTAC对腐殖酸的最大吸附量为253mg/g;温度对吸附行为影响不大;改性后的凹凸棒土对腐殖酸的吸附随pH的增大而降低;改性后的凹凸棒土显著地提高了对腐殖酸的吸附量。     

凹凸棒土应用于重金属离子吸附剂的研究

以新型无机矿物材料凹凸棒土作为吸附剂处理废水中的重金属离子。通过扫描电镜、红外光谱及等温吸附-脱附曲线对凹凸棒土进行了表征,并阐述了凹凸棒土对重金属离子的可能吸附机理。在室温下,分别将0.05 g凹凸棒土投入初始质量浓度为500 mg.L-1的Cu(Ⅱ)、Cd(Ⅱ)、Ni(Ⅱ)和Cr(Ⅵ)的溶液中,凹凸棒土对上述离子的平衡吸附量分别高达99、56、117、198 mg.g-1。结果表明,用凹凸棒土吸附废水中的重金属离子切实可行、经济有效。     

钼酸根阴离子印迹陶瓷膜的制备与吸附性能

以三氧化二铝陶瓷膜为载体,以钼酸根阴离子为模板离子,1-乙烯基咪唑为功能单体,1,6-二溴己烷为交联剂,采用表面印迹和接枝聚合方法制备了能选择性吸附Mo(Ⅵ)的新型印迹陶瓷膜(IIP-PVI/CM).采用红外光谱、X射线光电子能谱、热重分析及扫描电子显微镜等方法对陶瓷膜进行结构表征.研究了pH值对吸附性能的影响,当pH值范围为2~4时,IIP-PVI/CM具有良好吸附能力;动力学和热力学结果表明,IIP-PVI/CM对Mo(Ⅵ)的吸附符合准二级动力学模型和Langmuir吸附模型;当pH=4.0和温度为30℃时,IIP-PVI/CM对Mo(Ⅵ)具有良好选择性,Mo(Ⅵ)对W(Ⅵ)的选择性系数高达7.48;动态吸附结果表明,IIP-PVI/CM对W(Ⅵ)和Mo(Ⅵ)的吸附饱和时间分别为24和47 min,饱和吸附量分别为0.163和0.672 mmol/100 g,动态吸附时IIP-PVI/CM亦具有良好选择性;经9次吸附与解吸后,IIP-PVI/CM对Mo(Ⅵ)吸附容量仍可达到初始值的92%,再生和循环使用性能良好.     

交联化羟丙基壳聚糖对Cr(Ⅵ)的吸附与结构分析

研究了交联化羟丙基壳聚糖对Cr(Ⅵ)的吸附作用,探讨了溶液的pH值、反应时间、温度、初始浓度等因素对其吸附性能的影响,并且用FTIR、XRD和SEM对吸附前后物质进行了表征与结构分析。实验表明,pH是交联羟丙基壳聚糖吸附Cr(Ⅵ)的主要影响因素。在pH=5时,对Cr(Ⅵ)初始浓度为15mg/L的溶液,可控制温度在20℃左右吸附2h,吸附剂交联羟丙基壳聚糖用量为1g/100mL溶液即能达到满意的吸附效果。吸附后由于交联羟丙基壳聚糖与Cr(Ⅵ)的配位作用使得交联羟丙基壳聚糖的结晶性明显降低;Cr(Ⅵ)的配位使得交联羟丙基壳聚糖的表面形貌发生了改变。     

酸改性凹凸棒土的制备及其脱汞性能

以凹凸棒土为原料,分别经盐酸、硫酸和硝酸改性处理制得酸改性凹凸棒土,其结构经IR,X-射线衍射(XRD)和透射电子显微镜(TEM)表征。在模拟烟气条件下考查了其汞脱除能力,研究了温度、浓度和寿命对脱汞性能的影响。实验结果表明:经4 mol·L-1盐酸改性凹凸棒土在180℃时汞脱除能力最好,且在6 h内脱汞性能保持稳定。     

HEPT类化合物的QSAR研究

为定量结构／活性相关性研究提取了量子化学参数,拓扑指数Am,分子连接性指数^mxt及疏水性常数,同时应用正交变换和最佳变量子集算法（Leaps-and-Bonds)进行了变量压缩和选择,进而实施了多元回归分析,并由此结果进行了HEPT类化合物（1－[(2-hydroxyethoxy)methyl]-6-(phenylthio)-thymine derivatives)的结构／活性关系的理论解释,进行了人工神经网络法对于该类化合物的活性预测,其结构明显好于多元回归法。     

Effect of the pH of the medium on the chemical shifts in the PMR spectra and on the distribution of the π-electron density

The dependence of the chemical shifts of the ring protons on the pH of the medium for a number of 4-hydroxyquinoline derivatives was studied by means of PMR spectroscopy. The dipolar and uncharged hydroxy forms exist in equilibrium in aqueous solutions. The effect of intramolecular hydrogen bonding on the character of the dependence of the chemical shift on the pH of the medium in the case of 3-piperidinomethyl-4-hydroxyisoquinoline was investigated. The possibility of the separate protonation of the ring nitrogen and the side-chain nitrogen in 3-piperidinomethyl-4-hydroxyisoquinoline was established. The distribution of the -electron density in 4-hydroxyisoquinoline is in good agreement with its chemical behavior.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1546–1549, November, 1971     

Effect of the pH of the medium on the chemical shifts in the PMR spectra and on the distribution of the π-electron density

The dependence of the chemical shift of the ring protons on the pH of the medium for a number of 3-hydroxyquinoline derivatives was studied by PMR spectroscopy. The regions of ionization of the molecules, which correspond to the ranges of acidic, neutral, and alkaline media, were found. In D₂O, 3-hydroxyquinoline is present only in the uncharged hydroxy form. The presence of intramolecular hydrogen bonding in 4-dimethylaminomethyl-3-hydroxyquinoline has a substantial effect on the character of the dependence of the chemical shift on the pH of the medium; the existence of separate protonation of the nitrogen atoms of the ring and the side chain of 4-dimethylaminomethyl-3-hydroxyquinoline was established. The distribution of the -electron density in the 3-hydroxyquinoline molecule is in good agreement with its chemical behavior during electrophilic substitution.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 11, pp. 1540–1545, November, 1971.     

From the Micro- to the Macro-: Managing the Conservation of the Warship,Vasa

Sweden's famous warship, Vasa, sank on her maiden voyage in August 1628, and remained on the bottom of Stockholm harbour for 333 years. Raised in 1961, she became the first large-scale wooden object to be treated with polyethylene glycol (PEG). In the summer of 2000 a number of acidic salt precipitations were noticed on the surface of the ship and on wooden artefacts in the storerooms. An international research project has been established to look into the causes of this problem and suggest possible re-treatments. Meanwhile projects are underway to monitor movements in the ship, to build a better support system, and to replace the thousands of iron bolts holding the structure together, while a sophisticated new climate system has recently been installed in the museum.     

On the theory underlying the Car-Parrinello method and the role of the fictitious mass parameter

The theory underlying the Car-Parrinello extended-Lagrangian approach to ab initio molecular dynamics (CPMD) is reviewed and reexamined using "heavy" ice as a test system. It is emphasized that the adiabatic decoupling in CPMD is not a decoupling of electronic orbitals from the ions but only a decoupling of a subset of the orbital vibrational modes from the rest of the necessarily coupled system of orbitals and ions. Recent work [J. Chem. Phys. 116, 14 (2002)] has pointed out that, due to the orbital-ion coupling that remains once adiabatic decoupling has been achieved, a large value of the fictitious mass mu can lead to systematic errors in the computed forces in CPMD. These errors are further investigated in the present work with a focus on those parts of these errors that are not corrected simply by rescaling the masses of the ions. It is suggested that any comparison of the efficiencies of Born-Oppenheimer molecular dynamics (BOMD) and CPMD should be performed at a similar level of accuracy. If accuracy is judged according to the average magnitude of the systematic errors in the computed forces, the efficiency of BOMD compares more favorably to that of CPMD than previous comparisons have suggested.