Interactions between a dsDNA Oligonucleotide and Imidazolium Chloride Ionic Liquids: Effect of Alkyl Chain Length,Part I

Ionic liquids (ILs) have become nearly ubiquitous solvents and their interactions with biomolecules has been a focus of study. Here, we used the fluorescence emission of DAPI, a groove binding fluorophore, coupled with molecular dynamics (MD) simulations to report on interactions between imidazolium chloride ([Im_n,1]⁺) ionic liquids and a synthetic DNA oligonucleotide composed entirely of T/A bases (7(TA)) to elucidate the effects ILs on a model DNA duplex. Spectral shifts on the order of 500–1000 cm⁻¹, spectral broadening (~1000 cm⁻¹), and excitation and emission intensity ratio changes combine to give evidence of an increased DAPI environment heterogeneity on added IL. Fluorescence lifetimes for DAPI/IL solutions yielded two time constants 0.15 ns (~80% to 60% contribution) and 2.36–2.71 ns for IL up to 250 mM. With DNA, three time constants were required that varied with added IL (0.33–0.15 ns (1–58% contribution), ~1.7–1.0 ns (~5% contribution), and 3.8–3.6 ns (94–39% contribution)). MD radial distribution functions revealed that π-π stacking interactions between the imidazolium ring were dominant at lower IL concentration and that electrostatic and hydrophobic interactions become more prominent as IL concentration increased. Alkyl chain alignment with DNA and IL-IL interactions also varied with IL. Collectively, our data showed that, at low IL concentration, IL was primarily bound to the DNA minor groove and with increased IL concentration the phosphate regions and major groove binding sites were also important contributors to the complete set of IL-DNA duplex interactions.     

锂-,钠-,钾水化蒙脱石层间结构的分子动力学模拟

运用分子动力学(molecular dynamics, MD)方法分别研究了含有32, 64和96个水分子的Li-, Na-, K-蒙脱石层间阳离子与水分子的位置和结构. 计算结果表明蒙脱石层间阳离子位置与四面体和八面体电荷位置及离子的大小有关. 一层水合物中可以观察到三种阳离子都能和四面体电荷与八面体电荷位置分别形成内、外配位作用. 二层水合物中, 仍然可以观察到Li^＋和Na^＋与电荷位置的配位作用, 但是已经开始向层中其他方向扩散, 而K^＋仍然在粘土的表面附近. 三层水合物中, Li^＋, Na^＋开始从电荷位置和表面分离, K^＋也开始向层间其他方向扩散. 水分子在所有三种水合物中都分散于层间各个方向. 径向分布函数的分析结果表明层间三种阳离子组织水分子的能力不同, 水化作用随着阳离子半径的增大而减弱; 此外层中水分子的聚合程度随着水分子的增加而加强, 水分子的结构也不同于模拟的液体水分子的结构; 说明蒙脱石层间阳离子的溶剂化作用对水分子的组织起着重要的作用.     

一种轿车车轮应力状态测量与分析方法

基于台架应变测试试验方法,研究轿车车轮在疲劳试验中的应力状态。结果表明:车轮的径向疲劳试验时,轮胎会对车轮的载荷产生较大的影响,轮胎与转鼓的挤压变形以及正反转动都会对车轮的应力状态产生影响;车轮径向疲劳试验时,最大应变出现在轮辋与轮胎接触位置沿车轮圆周方向,而在靠近轮心位置的应变较小;车轮弯曲疲劳试验时,最大应变出现在轮辐靠近轮心的位置,最大应变出现在轮辐的长度方向;不同的载荷对车轮应变的变化规律并没有影响,但是会对最大和最小峰值产生影响。     

多孔整体固定相的制备与色谱性能

结合连续加料降低聚合体系的放热量,及强化体系的换热能力等措施,实现了无搅拌模式聚合体系中温度分布的均一化。通过单次聚合过程构造了体积为38mL的大体积整体固定相。SEM及孔隙率分布测试证明了整体固定相具有均匀的孔结构,动态容量测定及分离蛋白质的实验,表明所制备的径向流动模式整体柱的容量及分辨率不依赖于流速,同时在高流速下具有低背压的特征,可用于生物大分子的分离制备。     

Combining Complex and Radial Slave Boson Fields within the Kotliar–Ruckenstein Representation of Correlated Impurities

The gauge symmetry group of any slave boson representation allows to gauge away the phase of bosonic fields. One benefit of this radial field formulation is the elimination of spurious Bose condensations when saddle-point approximation is performed. Within the Kotliar–Ruckenstein representation, three of the four bosonic fields can be radial while the last one has to remain complex. In this work, the procedure to carry out the functional integration involving constrained fermionic fields, complex bosonic fields, and radial bosonic fields is presented. The correctness of the representation is verified by exactly evaluating the partition function and the Green's function of the Hubbard model in the atomic limit.     

Interchange-turbulence-based radial transport model for SOLPS-ITER: A COMPASS case study

Mean-field plasma edge transport codes such as SOLPS-ITER heavily rely on ad-hoc radial diffusion coefficients to approximately model anomalous transport. Such coefficients are experimentally determined and vary between different machines, and also depend on the operational regime and plasma location within the same device. Therefore, to match experimental data the modeller is required to manually tune several free parameters in expensive simulations, and the code's predictive capabilities are significantly downgraded. As a solution, a new model has been developed for SOLPS-ITER, solving an additional transport equation for the turbulent kinetic energy k, derived by consistently time-averaging the Braginskii equations, and including a diffusive closure for the anomalous particle flux. This closure model relates the anomalous diffusion coefficient to the local k value. The resulting equation structure and its closure are inspired by TOKAM2D isothermal interchange turbulence simulation results. Within this model, fewer and hopefully more universal free parameters are retained, thus improving the code's predictive capabilities. The new model has been tested on a COMPASS case for which upstream plasma profiles were available. Experimental data and a reference solution, obtained by matching the profiles through manual tuning of radial diffusivities, have been used to estimate the parameters of our new transport model. A ballooned particle diffusivity profile is retrieved by the new radial transport model, thanks to the proposed interchange drive. The obtained upstream profiles qualitatively agree with the experiment and prove the new model is a promising first attempt to be further refined.     

The changes in free energies and entropies from analytical radial distribution functions

The changes in Helmholtz free energies and entropies in dense fluids have been evaluated using three known analytical expressions for radial distribution functions (RDFs) of Lennard–Jones (L-J) fluid. This method provides a simpler and a more expeditious way for the calculation of free energy and entropy in L-J dense fluids through statistical mechanics. Previously, integral equations or perturbation theories were used for this purpose. Such approach not only tests the power of analytical distribution functions in predicting the changes in Helmholtz free energies and entropies, but also specifies better expressions in determining these properties. The results are compared with experimental data and an accurate analytic equation of state for the L-J fluid. It is shown if an expression properly presents RDFs as a function of interparticle distance, density and temperature, it is possible to calculate the changes in Helmholtz free energies and entropies from analytical distribution functions.     

中性线修正型变截面梁类构件压电控制

传统绝对节点坐标法(absolute nodal coordinate formulation,ANCF)在变截面梁类构件建模过程中常以几何中位线等效构造单元中性线,难以对变截面单元位移场状态进行精确描述.为解决此类问题,本文以中细型变截面梁类构件为研究对象,深入考虑变截面结构几何因素及复合材料属性对变截面梁类构件中性...     

非均质问题中的无网格边界单元法

介绍了一种不需要内部网格计算非均匀介质问题的边界元算法.该算法是建立在一种能将任何区域积分转换成边界积分的径向积分转换法基础上,首先用对应各向同性问题的基本解来建立以正规化位移表示的非均质问题的积分方程,然后用径向积分转换法将出现在积分方程中的区域积分转换成边界积分,从而形成不需要使用内部网格来计算区域积分的纯边界元算法.与其它无网格法相比,此方法需要很少的内部点,有些问题甚至不需要内部点都能得到满意的结果,因此,可以计算大型的三维非均匀介质工程问题.由于此方法继承了边界元和无网格算法的优点,因而具有广阔的发展前景.     

空间机器人捕获航天器后基于无源性理论的鲁棒镇定控制

研究了漂浮基空间机器人捕获非合作航天器过程对系统产生的冲击效应及其后联合体系统镇定运动的控制问题。为此,利用拉格朗日方法及牛顿-欧拉法分别获得了捕获前空间机器人及目标航天器的动力学模型;结合动量守恒定律、系统运动几何关系及力的传递规律,分析了捕获过程相互碰撞所产生的冲击效应,建立了捕获完成后两者联合体的系统动力学模型。在此基础上,针对同时存在不确定参数及外部扰动的联合体系统,设计了基于无源性理论的镇定运动神经网络H_∞鲁棒控制算法。本文提出的基于无源性理论设计的鲁棒控制算法具有良好的动态特性及较强的鲁棒性,可快速完成系统的镇定控制,实现轨迹的精确跟踪。系统数值模拟仿真验证了本文控制方案的正确性。