IMPROVEMENT OF THERMODYNAMICAL MONTE CARLO SIMULATION IN SU(2) PURE GAUGE FIELD THEORY ——AN APPROACH TO CONTINUUM PHYSICS LIMIT

The thermodynamical quantities of SU(2) pure lattice gauge field have been simulated first time on the asymmetric lattice (ξ>1).The finite size effect and continuum physics limits have also been studied.The results show that the use of asymmetric lattice is of benefit to calculate the thermodynamical quantities and study the behavior of continuum physics limits.In addition,it is explained that the efficiency of the whole Monte Carlo simulation and the calculation of heat capacity will be improved quite a lot by using bias sampling technique.     

甘氨酸钙络合物的熔融法合成及表征

以甘氨酸和氢氧化钙为原料,采用熔融法合成了甘氨酸钙络合物,最佳合成条件为:原料摩尔比n甘氨酸:nCa(OH)2=2:1,在熔融状态下,反应温度150℃左右,反应时间40min,并通过元素分析、红外光谱、X-射线粉末衍射、差热-热重等实验手段对该络合物进行了表征,确定其化学式为Ca(NH2CH2COO)2,所得产品的产率达94.1%.     

氧化钙和氯氧化钇为助烧剂对碳化硅陶瓷性能的影响

采用YOCl/CaO为助烧剂常压烧结制备SiC陶瓷,研究助烧剂的配比及烧结温度对陶瓷的显微结构、热学性能及介电性能的影响.结果表明:在高温烧结过程中YOCl及CaO会与SiC发生置换还原反应,生成部分含钇化合物,对比各样品的热膨胀系数发现,在1800 ℃下烧结的YOCl/CaO=4:5的样品与常压烧结制备的纯SiC热膨胀系数α=4.0×10 -6相接近,而其它样品热膨胀系数与单晶硅的热膨胀系数α=2.62×10 -6较为接近,有望成为较好的封装材料.     

In Vivo Targeted Metabolomic Profiling of Prostanit,a Novel Anti-PAD NO-Donating Alprostadil-Based Drug

Prostanit is a novel drug developed for the treatment of peripheral arterial diseases. It consists of a prostaglandin E₁ (PGE₁) moiety with two nitric oxide (NO) donor fragments, which provide a combined vasodilation effect on smooth muscles and vascular spastic reaction. Prostanit pharmacokinetics, however, remains poorly investigated. Thus, the object of this study was to investigate the pharmacokinetics of Prostanit-related and -affected metabolites in rabbit plasma using the liquid chromatography-mass spectrometry (LC-MS) approach. Besides, NO generation from Prostanit in isolated rat aorta and human smooth muscle cells was studied using the Griess method. In plasma, Prostanit was rapidly metabolized to 1,3-dinitroglycerol (1,3-DNG), PGE₁, and 13,14-dihydro-15-keto-PGE₁. Simultaneously, the constant growth of amino acid (proline, 4-hydroxyproline, alanine, phenylalanine, etc.), steroid (androsterone and corticosterone), and purine (adenosine, adenosine-5 monophosphate, and guanosine) levels was observed. Glycine, aspartate, cortisol, and testosterone levels were decreased. Ex vivo Prostanit induced both NO synthase-dependent and -independent NO generation. The observed pharmacokinetic properties suggested some novel beneficial activities (i.e., effect prolongation and anti-inflammation). These properties may provide a basis for future research of the effectiveness and safety of Prostanit, as well as for its characterization from a clinical perspective.     

Determination of the immunostimulatory drug—glucosoaminyl-muramyl-dipeptide—in human plasma using HPLC–MS/MS and its application to a pharmacokinetic study

GMDP (glucosoaminyl-muramyl-dipeptide), a synthetic analog of the peptidoglycan fragment of the bacterial cell wall, is an active component of the immunomodulatory drug Licopid. But the pharmacokinetic parameters of GMDP in humans after oral administration have not been investigated yet. The present study aimed at developing and validating a sensitive LC–MS/MS method for the analysis of GMDP in human plasma. The sample was prepared by solid-phase extraction using Strata-X 33 μm polymeric reversed-phase 60 mg/3 mL cartridges Phenomenex (Torrance, CA, USA). The analytes were separated using an Acquity UPLC BEN C18 column, 1.7 μm 2.1 × 50 mm Waters (Milford, USA). GMDP and internal standard growth hormone releasing peptide-2 (pralmorelin) were ionized in positive electrospray ionization mode and detected in multiple reaction monitoring mode. The developed method was validated within a linear range of 50–3000 pg/mL for GMDP. Accuracy for all analytes, given as the deviation between the nominal and measured concentration and assay variability , ranged from 1.61 to 3.02% and from 0.89 to 1.79%, respectively, for both within- and between-run variabilities. The developed and validated HPLC–MS/MS method was successfully used to obtain the plasma pharmacokinetic profiles of GMDP distribution in human plasma.     

不同生长期当归1H NMR指纹图谱的研究

利用¹H NMR法测定27个不同生长期的当归提取物,对当归的主要活性成分阿魏酸、藁本内酯、当归多糖进行了初步归属,用特征峰相对峰面积表示3种活性成分的相对含量,并对它们在生长过程中的含量变化进行分析. 数据分析显示,当归中阿魏酸、藁本内酯、当归多糖的含量在第1年变化较为平稳,第2年和第3年变化相对较为活跃,而在当归的生长周期内,当归多糖的含量变化明显大于其他两种活性成分,为参与代谢活动的主要活性成分. 结果证实,通过对照¹H NMR指纹图谱, 将相对含量法与主成分分析法相结合,能对不同生长期的当归药材中的活性成分进行宏观评价和分析,可作为植物药材代谢组学的研究方法.     

无机-有机杂化非线性光学晶体材料LAP和d-LAP晶体红外吸收边计算

根据双原子谐振子模型近似,提出了估算分子晶体材料红外吸收边的理论方法,然后利用超分子量子化学从头算,计算了L-精氨酸一水磷酸盐(LAP)晶体和氘化L-精氨酸一水磷酸盐(d-LAP)晶体单元超分子的红外振动光谱,其中LAP晶体超分子计算值与晶体红外光谱实验值吻合,表明超分子计算能有效地模拟无机-有机杂化非线性光学晶体的红外振动光谱。在归属了超分子重要基频线后,分析其红外强度,并估算了泛频频率。根据我们提出的方法,估算了这两种晶体的红外吸收边,结果与实验值较吻合。表明我们建议的理论方法是合理的。此外,通过计算表明,如果非线性光学晶体材料的红外吸收边是由与活泼H有关的伸缩振动泛频频率决定,那么活泼H的氘化是一种改善红外吸收边的有效途径。     

在RHIC的极限碎裂和Φ介子产生(英文)

利用强子和串级联模型LUCIAE研究了PHOBOS的极限碎裂等以及在PHIC进行的Au+Au碰撞中带电粒子多重性的经验标度规律. 对Φ介子的产生机制也通过与带电粒子多重性的比较进行类似的研究. 结果似乎表明在串级碎裂模型中带电粒子和Φ介子有共同的产生机制. 还讨论了PHOBOS经验标度规律的模型依赖性.The PHOBOS’s limiting fragmentation etc. three empirical scaling rules for charged multiplicity in Au+Au collisions at RHIC are investigated by ahadron and string cascade model LUCIAE. Similar studies are performed for the meson exploring its production mechanism via comparing with the charged multiplicity. The LUCIAE results for charged multiplicity are compatible with PHOBOS observations. However, for the  meson the three empirical scaling rules are either kept only or kept better in the LUCIAE calculations without reduction mechanism of the s quark suppression extra introduced for the strangeness in LUCIAE model. These results seem indicating a universal production mechanism for charged particle and  meson in string fragmentation regime. It is discussed that the PHOBOS’s empirical scaling rules are model dependent indeed.     

Net Charge Fluctuation and String Fragmentation

We present the simulation results of the net charge fluctuation in Au Au collisions at /Snn=130 GeV froma dynamic model, JPCIAE, and its revisions. The simulations are done for the quark-gluon matter, the directly producedpions, the pion matter, and the hadron matter. The simulated net charge fluctuation of the quark-gluon matter is closeto the thermal model prediction for the quark-gluon gas. However, the discrepancy exists comparing the simulated netcharge fluctuation for directly produced pions and the pion matter with the thermal model prediction for pion gas andthe resonance pion gas, respectively. The net charge fluctuation of hadron matter from default JPCIAE simulations isnearly 3.5 times larger than quark-gluon matter. A discussion is given for the net charge fluctuation as an evidence ofQGP phase transition.     

Theoretical Studies on the First Hyperpolarizabilities of One-dimensional Donor-bridge-acceptor Chromophores and New Applications of BLA in Determining Molecular First Hyperpolarizabilities

We present a quantum-chemical analysis of the relationship between the bond length alteration （BLA） and the static first hyperpolarizability of a series of one-dimensional （1D） chromophores with donor-bridge-acceptor （D-B-A） structures. The calculated results show that the parameter BLA can be considered as an indicator to evaluate the molecular first hyper- polarizability. Along the direction of molecular ground-state dipole moments, the evolutions of BLA can be classified into three categories： the first is a non-monotonic line, which represents most chromophores; the second is monotonic increasing; and the third, contrarily, is monotonic decreasing. On the whole, the first hyperpolarizabilities of these studied chromophores are the monotonic functions of BLA along the direction of dipole moments. Therefore, the first hyperpolarizability of these 1D chromophores can be preliminarily evaluated in terms of the development of BLA without a rigorous computation. In other words, one can roughly estimate the relative magnitude of the first hyperpolarizability according to the optimized geometry.