采场断层活化期望模型的构建及应用

着眼各型断层对煤矿安全的负面干扰,概括采场断层活化期望控制指标体系并关联保护煤柱。用GM(1,1),Verhust,残差GM和GMANN构建数据挖掘模型实现比较准确拓展样本数据,选择成本型或效益型函数去除量纲实现归一。综合关联分析表明,有效隔水层厚度和工作面长度是断层失稳活化主导因素,以接近关联和相似关联研究证明断层倾角与断层活化失稳的耦合关系并未完全显化。经突变级数法给出活化期望系数并把0.88,0.84和0.74作为临界阈值,分级结果相对符合样本实例。应用表明,模型比较准确且相对保真,具备一定研究价值和基本实际意义。     

利用机械力化学活化粉煤灰制备莫来石

为了探索煤化学工程中粉煤灰的高附加值利用途径,利用机械力化学效应激发粉煤灰的潜在活性.以粉煤灰与Al2O3粉末混合样品（MS）为原料,通过机械粉磨的方式进行处理,并在较低温度条件下煅烧制取莫来石.该方法制备莫来石所需的煅烧温度低（1150℃）,成品纯度高（只含莫来石相和玻璃相,其中莫来石质量分数达到92%）.当机械粉磨时间为30h时,最适宜的煅烧温度为1150℃,得到纳米莫来石的晶粒大小为35nm.针对不同粉磨时间的样品,DTA 和XRD分析均表明：机械粉磨的时间越长,样品晶格结构无序化越强,大大降低了固相反应所需的活化能,提高了MS样品的活性,有利于莫来石在低温条件下析出生成.     

Preparation of NiO nanoparticles from Ni（OH）2-NiCO3-4H2O precursor by mechanical activation

A mechanical activation process was introduced as a facile method for producing nickel oxide nanopowders. The precursor compound Ni（OH）2-NiCO3-4H2O was synthesized by chemical precipitation. The precursor was milled with NaCl diluent. A high-energy ball milling process led to decomposition of the precursor and subsequent dispersal in NaCl media. Nickel oxide nanocrystalline powders were produced by subsequent heat treatment and water washing. Milling rotation speed, milling time, ball-to-powder ratio （BPR）, and nickel chlo-ride-to-precursor ratio were introduced as influential parameters on the wavelength of maximum absorption （λmax）. The effects of these pa-rameters were investigated by the Taguchi method. The optimum conditions for this study were a milling rotation speed of 150 r/min, a mill-ing time of 20 h, a BPR of 15/1, and a NaCl-to-powder weight ratio （NPR） of 6/1. In these conditions,λmax was predicted to be 292 nm. The structural properties of the samples were determined by field emission scanning electron microscopy, X-ray diffraction, and energy dispersive spectrometry.     

纤维素在炭化和活化过程中的结构变化

以纤维素为原料,通过在氮气氛下炭化和水蒸气活化得到纤维素基炭.采用热分析、傅里叶红外光谱、X射线衍射及低温N2吸附测试手段研究了纤维素的炭化和活化过程以及过程中炭微晶结构和比表面积的变化.纤维素分子结构中的C—OH、C—O—C、C—H等基团在280~380℃之间大量分解,380℃后少量裂解产生的小分子碎片或基团持续分解,同时碳元素发生结构重排,形成石墨微晶.炭化温度是影响纤维素基活性炭微晶结构及孔结构的关键因素,随炭化温度的升高,石墨微晶尺寸变大,孔结构得到发育,但活性炭的比表面积则呈先增加后下降趋势,当炭化温度为600℃时所得活性炭比表面积最大;炭化时间对炭微晶结构及比表面积的影响不显著;随着活化时间的延长,先是炭结构中的非微晶碳被氧化,比表面积及总孔容积变大,然后微晶碳被氧化,微晶结构被破坏,炭中部分微孔变成中孔或大孔,导致比表面积及总孔容积变小,当微晶间的非微晶碳被充分氧化而又不破坏原微晶结构时得到的炭孔隙最丰富.     

Finite element models and molecular dynamic simulations for studying the response of mast cell under mechanical activation

In micropipette aspiration experiment, increasing mechanical stress applied to cell membrane induced degranulation of mast cell as well as a current that could be inhibited by an inhibitor, which is specific for the transient receptor potential vanilloid （TRPVs） channels. To determine the sensitivity of TRPVs to membrane strain and tension, and to gain new insights into the activation mechanism of TRPVs, finite element models of mast cell and molecular dynamic simulations of human aquaporin-1 are presented. During the finite element simulations, the cell membrane sustained to micropipette aspiration was simulated, and the strain distribution along membrane thickness direction was obtained. Besides, combining the finite element models of osteoblast aspirated into micro- pipette and other compared models, we examined the relationship between cell mechanical stimulations and mechanical attributes and presented a new perspective to determine the cell equivalent elastic modulus. Consid- ering the indetermination of TRPV crystal structure, human aquaporin-1, one kind of the channel membrane proteins, substituting for TRPV, has been studied with molecular dynamic （MD） simulations, under different external lateral tensions which have been obtained in mast cell finite ele- ment simulations, to investigate the mechanical stimulation effects on the membrane channels. The simulations show that human aquaporin-1 undergoes significant conforma- tional change and expands in accordance with lateraltension, which not only confirms the tendency of the pre- vious electrophysiological experiments but also leads us to a better understanding of TRPVs. The multi-scale study combining finite element simulation and MD simulation is a significant breakthrough in the field of mechanical mechanism in cell system.     

关于两种活化熵△≠rS(θ)m(c(θ))和△≠rS(θ)m(P(θ))的讨论

用热力学方法处理过渡状态理论的艾林方程,选择两种不同参考点作为标准态,得出两个不同的计算公式,两种类型的活化自由能、活化焓、活化熵意义数值不同,对于理想气体的反应,两种类型的活化焓相等,活化熵不等,但两种活化熵之间存在定量关系式:△≠rSθm(Pθ)=△≠rSθm(cθ) (n-1)Rln[Pθ/RTcθ].     

甲烷均相转化研究进展

在绿色、经济的反应条件下实现甲烷的直接转化一直是化工能源领域面临的重大挑战之一.在过去的10年中,有机合成化学家们相继发展了多种甲烷均相转化方法,为利用丰富的甲烷作为化工原料来合成高附加值的化工产品提供了新的转化途径.本文从反应作用机制方面总结了近年来甲烷均相转化领域的研究进展,包括过渡金属和主族金属参与的,以及光促进的甲烷均相转化等.在这些研究进展中,过渡金属催化的甲烷转化方法占据主要,涌现了对甲烷碳氢键进行亲电活化、氧化加成和卡宾插入等多种不同活化机制.引人注意的是,光催化模式利用清洁的光能为反应提供能量,为甲烷的均相转化提供了一种更加绿色可持续的化学转化方案.文末对发展更多高效的光促甲烷转化反应及其应用前景进行了展望.     

热活化延迟荧光分子取代基位置对发光性质影响的理论研究

热活化延迟荧光(TADF)材料具有较高的激子利用率，在有机发光二极管(OLED)研究中备受关注.与蓝色和绿色TADF分子相比，红色TADF分子发光能隙窄，其激发态很容易以不发光的非辐射方式失活回到基态，因此，实验上很难获得发光效率较高的红色TADF材料.本文应用密度泛函理论(DFT)和含时密度泛函理论(TD-DFT)方法，研究了互为异构体的T-DA-2和C-DA-2分子的电子吸收光谱、延迟荧光性质及光物理过程机制.结果表明，T-DA-2和C-DA-2分子的电子吸收谱主要来自基态到较高能级激发态的电子跃迁，并且其荧光发射遵循反-Kasha规则.和C-DA-2分子相比，异构体T-DA-2分子因其更小的内转换速率和更有效的反系间窜越过程而具有更好的荧光和延时荧光特性，表现出显著的取代基位置效应.     

福建传统村落保护与活化利用——以实施乡村振兴战略为背景

党的十九大报告明确提出了全面实施乡村振兴战略。实施乡村振兴作为全面实现小康社会、打赢脱贫攻坚战的重要举措,对传统村落保护具有强有力的推动作用。通过对福建传统村落发展历程进行梳理及整体现状调研分析,探索传统村落功能更新与空间活化的路径,从因地制宜、资源整合、保护规划以及制度建设等方面提出保护与活化策略,以期为福建传统村落在乡村振兴进程中实现保护和活化提供一定的学术借鉴和理论依据。     

稻壳质介孔炭的制备与成孔机制

以稻壳为原料、KOH为活化剂,采用炭化和活化两步法制备了介孔炭。采用比表面积测定仪测定介孔炭的N2吸附脱附等温线,采用扫描电子显微镜(SEM)、X射线衍射分析仪(XRD)、小角X射线衍射分析仪(SAXRD)表征介孔炭形成过程中的物相变化与显微结构,由同步热分析质谱联用仪(TG-MS)分析生成的气体成分并推测成孔机制。结果表明:稻壳在420℃下炭化4 h,再将KOH与炭化稻壳按质量比3∶1混合均匀后,在750℃下活化1h,所制备的活性炭平均孔径为2.3 nm,最可几孔径4.5 nm,比表面积高达2175 m2/g,介孔率达到78.57%;同时,炭化稻壳在KOH的活化过程中生成的气体成分含有CO、CO2和H2O,炭化稻壳中SiO2与KOH的高温分解物K2O反应生成K2Si4O9。