稀醋酸/水溶液中单个醋酸与水分子的氢键结构

在醋酸/水体系的工业分离中,溶液中的氢键对分离效率有很大影响.本文采用两种第一性原理方法,即从头算分子动力学模拟(AIMD)和量子化学计算(QCC),对由单个醋酸和不同水分子所组成聚合体的氢键相互作用进行了研究,采用极化统一模型和自洽反应场模型计算得到了聚合体在水溶液中的热力学数据.从QCC计算的气相和水溶液中的聚合自由能表明六元环在两种状态下都为最优结构,热力学数据反映出的各种结构的相对稳定性与AIMD模拟的环分布符合得相当一致.研究表明,由于存在醋酸和水分子间的氢键作用,稀醋酸/水溶液中的醋酸分离要比在浓醋酸溶液中困难得多.     

Monte Carlo Simulation of the Non-universal Short-Time Behavior for a Kinetic 2-D Ising Model

The short-time dynamic process for the two-dimensional Ising model with the nearest-neighbor coupling and the next-nearest-neighbor antiferromagnetic coupling in the critical domain is simulated by the Monte Carlo method. From the power law behavior of the initial order increase, the critical points and the initial dynamic exponent θ are determined.     

Divergent total synthesis of aspinolides B,E and J

Stereoselective total synthesis of aspinolides B, E and J, naturally occurring 10-membered lactones, were accomplished by divergent strategies starting from the commercially available 2,3-O-isopropylidene-d-ribose and methyl d-lactate. The synthesis features rapid access to the both key fragments from chiral pool and the formation of 10-membered ring lactones containing trans double bond employing cross-metathesis reaction (CM) and intramolecular Shiina macrolactonization.     

Hydrogen bonding of single acetic acid with water molecules in dilute aqueous solutions

In separation processes, hydrogen bonding has a very significant effect on the efficiency of isolation of acetic acid (HOAc) from HOAc/H₂O mixtures. This intermolecular interaction on aggregates composed of a single HOAc molecule and varying numbers of H₂O molecules has been examined by using ab initio molecular dynamics simulations (AIMD) and quantum chemical calculations (QCC). Thermodynamic data in aqueous solution were obtained through the self-consistent reaction field calculations and the polarizable continuum model. The aggregation free energy of the aggregates in gas phase as well as in aqueous system shows that the 6-membered ring is the most favorable structure in both states. The relative stability of the ring structures inferred from the thermodynamic properties of the QCC is consistent with the ring distributions of the AIMD simulation. The study shows that in dilute aqueous solution of HOAc the more favorable molecular interaction is the hydrogen bonding between HOAc and H₂O molecules, resulting in the separation of acetic acid from the HOAc/H₂O mixtures with more difficulty than usual.     

The time lag spectrum of Cir X-1 on its normal branch

In the radiation-hydrodynamics model, the time lag and fractional root-mean-squared (rms) amplitude as a function of emitted photon energy should show a minimum on the normal branch oscillations. This has been seen in the Z-sources Cyg X-2 and GX 5-1. Here, using the observations from the Rossi X-ray Timing Explorer (RXTE), we study the energy dependence of normal branch QPOs in the peculiar Z-source Cir X-1. We discuss the results in the context of radiation-hydrodynamics and the Comptonization model.     

The rms-flux relation of Cyg X-2 in the horizontal branch

We have investigated the relation between the root mean square (rms) variability and the X-ray flux (rms-flux relation) of the Z source Cyg X-2, and as well the energy dependence based on the Rossi X-ray Timing Explorer (RXTE) observations. We currently focus on the horizontal branch (HB), due to the negative correlation in flux of the soft and the hard X-rays. The rms-flux correlation has energy dependence as follows: positive at hard X-rays (above 10 keV) but negative at soft X-rays (below 10 keV). This provides a feature different from the previous one, and may be suggestive of different origins of X-rays below and above 10 keV. Nevertheless, the overall spectrum can be well fitted with a model consisting of a blackbody and Comptonization components, but the fitting results do not reveal any features around 10 keV that could account for such a change in the rms-flux relation.     

HI-6人体血清白蛋白纳米粒的制备及其对梭曼中毒小鼠脑AChE重活化作用评价

迅速恢复中毒乙酰胆碱酯酶(acetylcholinesterase,AChE)活性是神经性毒剂中毒救治最关键的环节.血脑屏障的存在限制了具有重活化作用的抗毒药物以有效治疗剂量进入中枢.本研究以已知重活化作用最强的重活化剂酰胺磷定(HI-6)为目标药物,通过去溶剂化法制备了人体血清白蛋白纳米粒,通过静电作用将HI-6分子装载在纳米粒表面,合成装载HI-6的人体血清白蛋白纳米粒;在斑马鱼及神经性毒剂梭曼染毒小鼠上,对药物穿透血脑屏障能力及中枢中毒AChE重活化作用进行了评价.结果表明,装载HI-6人体血清白蛋白纳米粒在物理表征上符合纳米药物基本特征;相对于自由HI-6,HI-6人体血清白蛋白纳米粒能够透过血脑屏障,并将中枢中毒AChE活性提升2倍以上,表明人体血清白蛋白纳米粒成功携带HI-6分子进入中枢.本文建立了一种无毒、高效、小尺寸中枢靶向性纳米粒的制备方法,基于该方法制备的纳米重活化剂,在脑内可有效释放目标药物并迅速发挥解毒作用.     

The Duality Transformation for an n-Species Ising Model Interacting with Z2 Gauge Fields on a Random Surface

The duality transformation is carried out for an n-species Ising spin system interacting with Z₂ gauge fields. For n > 1, we find that the dual model has topological terms when the surface is topologically nontrivial. The plaquette interaction of the gauge fields is dual to an n-spin coupling in the dual model.     

Initial Order Mixing in the Kinetic Ashkin-Teller Model

We suggest the existence of initial order mixing in the short-time evolution of the kinetic Ashkin-Teller model. The phenomenological short-time scaling laws are tested with numerical simulation.