The Optimal Error Estimate of the Fully Discrete Locally Stabilized Finite Volume Method for the Non-Stationary Navier-Stokes Problem

This paper proves the optimal estimations of a low-order spatial-temporal fully discrete method for the non-stationary Navier-Stokes Problem. In this paper, the semi-implicit scheme based on Euler method is adopted for time discretization, while the special finite volume scheme is adopted for space discretization. Specifically, the spatial discretization adopts the traditional triangle P1−P0 trial function pair, combined with macro element form to ensure local stability. The theoretical analysis results show that under certain conditions, the full discretization proposed here has the characteristics of local stability, and we can indeed obtain the optimal theoretic and numerical order error estimation of velocity and pressure. This helps to enrich the corresponding theoretical results.     

A Specific HPLC Method to Determine Residual HEPES in [68Ga]Ga-Radiopharmaceuticals: Development and Validation

Background: Nowadays, in Nuclear Medicine, clinically applied radiopharmaceuticals must meet quality release criteria such as high radiochemical purity and radiochemical yield. Many radiopharmaceuticals do not have marketing authorization and have no dedicated monograph within European Pharmacopeia (Ph. Eur.); therefore, general monographs on quality controls (QCs) have to be applied for clinical application. These criteria require standardization and validation in labeling and preparation, including quality controls measurements, according to well defined standard operation procedures. However, QC measurements are often based on detection techniques that are specific to a certain chromatographic system. Several radiosyntheses of [⁶⁸Ga]Ga-radiopharmaceuticals are more efficient and robust when they are performed with 2-[4-(2-hydroxyethyl)piperazin-1-yl] ethanesulfonic acid (HEPES) buffer, which is considered as an impurity to be assessed in the QC procedure, prior to clinical use. Thus, Ph. Eur. has introduced a thin-layer chromatography (TLC) method to quantify the HEPES amount that is present in [⁶⁸Ga]Ga-radiopharmaceuticals. However, this is only qualitative and has proven to be unreliable. Here we develop and validate a new high-performance liquid chromatography (UV-Radio-HPLC) method to quantify the residual amount of HEPES in ⁶⁸Ga-based radiopharmaceuticals. Method: To validate the proposed UV-Radio-HPLC method, a stepwise approach was used, as defined in the guidance document that was adopted by the European Medicines Agency (CMP/ICH/381/95 2014). The assessed parameters are specificity, linearity, precision (repeatability), accuracy, and limit of quantification. A range of concentrations of HEPES (100, 80, 60, 40, 20, 10, 5, 3 μg/mL) were analyzed. Moreover, to test the validity and pertinence of our new HPLC method, we analyzed samples of [⁶⁸Ga]Ga-DOTATOC; [⁶⁸Ga]Ga-PSMA; [⁶⁸Ga]Ga-DOTATATE; [⁶⁸Ga]Ga-Pentixafor; and [⁶⁸Ga]Ga-NODAGA-Exendin-4 from different batches that were prepared for clinical use. Results: In the assessed samples, HEPES could not be detected by the TLC method that was described in Ph. Eur. within 4 min incubation in an iodine-saturated chamber. Our developed HPLC method showed excellent linearity between 3 and 100 μg/mL for HEPES, with a correlation coefficient (R²) for calibration curves that was equal to 0.999, coefficients of variation (CV%) < 2%, and percent deviation value of bias from 100% to 5%, in accordance with acceptance criteria. The intra-day and inter-day precision of our method was statistically confirmed and the limit-of-quantification (LOQ) was 3 μg/mL, confirming the high sensitivity of the method. The amount of HEPES that was detected with our developed HPLC method in the tested [⁶⁸Ga]Ga-radiopharmaceuticals resulted well below the Ph. Eur. limit, especially for [⁶⁸Ga]Ga-NODAGA-Exendin-4. Conclusions: The TLC method that is described in Ph. Eur. to assess residual HEPES in [⁶⁸Ga]-based radiopharmaceuticals may not be sufficiently sensitive and thus unsuitable for QC release. Our new HPLC method was sensitive, quantitative, reproducible, and rapid for QCs, allowing us to exactly determine the residual HEPES amount in [⁶⁸Ga]Ga-radiopharmaceuticals for safe patient administration.     

In Silico Drug Repurposing of FDA-Approved Drugs Highlighting Promacta as a Potential Inhibitor of H7N9 Influenza Virus

Influenza virus infections continue to be a significant and recurrent public health problem. Although vaccine efficacy varies, regular immunisation is the most effective method for suppressing the influenza virus. Antiviral drugs are available for influenza, although two of the four FDA-approved antiviral treatments have resulted in significant drug resistance. Therefore, new treatments are being sought to reduce the burden of flu-related illness. The time-consuming development of treatments for new and re-emerging diseases such as influenza and the high failure rate are increasing concerns. In this context, we used an in silico-based drug repurposing method to repurpose FDA-approved drugs as potential therapies against the H7N9 virus. To find potential inhibitors, a total of 2568 drugs were screened. Promacta, tucatinib, and lurasidone were identified as promising hits in the DrugBank database. According to the calculations of MM-GBSA, tucatinib (−54.11 kcal/mol) and Promacta (−56.20 kcal/mol) occupied the active site of neuraminidase with a higher binding affinity than the standard drug peramivir (−49.09 kcal/mol). Molecular dynamics (MD) simulation studies showed that the C-α atom backbones of the complexes of tucatinib and Promacta neuraminidase were stable throughout the simulation period. According to ADME analysis, the hit compounds have a high gastrointestinal absorption (GI) and do not exhibit properties that allow them to cross the blood–brain barrier (BBB). According to the in silico toxicity prediction, Promacta is not cardiotoxic, while lurasidone and tucatinib show only weak inhibition. Therefore, we propose to test these compounds experimentally against the influenza H7N9 virus. The investigation and validation of these potential H7N9 inhibitors would be beneficial in order to bring these compounds into clinical settings.     

Perturbative Power Counting,Lowest-Index Operators and Their Renormalization in Standard Model Effective Field Theory

We study two aspects of higher dimensional operators in standard model effective field theory.We first introduce a perturbative power counting rule for the entries in the anomalous dimension matrix of operators with equal mass dimension.The power counting is determined by the number of loops and the difference of the indices of the two operators involved,which in turn is defined by assuming that all terms in the standard model Lagrangian have an equal perturbative power.Then we show that the operators with the lowest index are unique at each mass dimension d,i.e.,(H~?H)~(d/2)for even d≥4,and(L~TεH)C(L~TεH)~T(H~?H)~((d-5)/2)for odd d≥5.Here H,L are the Higgs and lepton doublet,andε,C the antisymmetric matrix of rank two and the charge conjugation matrix,respectively.The renormalization group running of these operators can be studied separately from other operators of equal mass dimension at the leading order in power counting.We compute their anomalous dimensions at one loop for general d and find that they are enhanced quadratically in d due to combinatorics.We also make connections with classification of operators in terms of their holomorphic and anti-holomorphic weights.     

二维多群辐射输运程序LARED-R-1的并行化

利用有向图描述数据依赖关系,应用已有的并行流水线通量扫描算法,实现基于非协调网格的二维辐射输运程序LARED-R-1的并行化.同时,采用消息缓冲技术提高并行程序的性能.经测试,对于典型的问题规模(100群、3800个网格单元、40个方向),在某并行机的64个和128个处理器上,并行程序分别获得80%和53%的并行效率.     

Stable edge dislocations in finite crystals

Dislocations have been considered as mechanically unstable defects in bulk crystals, ignoring the Peierls oscillations. Eshelby [J. Appl. Phys. 24 (1953) p.176] had showed that a screw dislocation can be stable in a thin cylinder. In the current work, considering Eshelby's example of an edge dislocation in a single crystalline plate, we show that an edge dislocation can be stable in a finite crystal. Using specific examples, we also show that the position of stability of an edge dislocation can be off-centre. This shift in the stability from the centre marks the transition from a stable dislocation to an unstable one. The above-mentioned tasks are achieved by simulating edge dislocations using the finite element method.     

Photocatalytic Degradation of Paracetamol in Aqueous Medium Using TiO2 Prepared by the Sol–Gel Method

Two titania photocatalysts have been prepared using the sol–gel method using TiCl₄ as a precursor, and two different alcohols, namely, ethanol or propanol (Et or Pr). The main aim of this work was to study the effect of the nature of the alcohol on the chemical, structural and photocatalytic properties for paracetamol photodegradation of the final solids. The TiCl₄/alcohol molar ratio to obtain the corresponding alkoxides (TiEt and TiPr) was 1/10. These alkoxides were calcined at 400 °C to prepare the oxide catalysts (named as TiEt400 and TiPr400). Powder X-ray diffraction (PXRD) of the original samples showed the presence of anatase diffraction peaks in sample TiPr, while TiEt is a completely amorphous material. Contrary to commercial TiO₂-P25, the PXRD diagrams of the calcined samples showed anatase as the exclusive crystalline phase in both solids. The specific surface area (S_BET) of sample TiPr400 was larger than that of sample TiEt400, and both larger than that of TiO₂-P25. The three solids have been tested in the photodegradation of paracetamol in aqueous solution. It has been established that the alcohol used influences the properties and catalytic activity of the final oxides. The synthesized solids exhibit a higher activity than commercial TiO₂-P25, because of their structural characteristics and larger S_BET.     

自悬浮定向流法制备纳米铜微粒及其结构表征

采用自悬浮定向流法制备金属铜纳米微粒,并用TEM,XRD和AES等分析手段研究了铜纳米微粒的形貌、粒度、结构及其表面氧化层特性。结果表明,在一定的参数条件下采用自悬浮定向流法可制备出单晶纳米铜微粒,并且通过工艺参数的调控可达到对微粒粒度的控制。     

一个新的IEC61000-4-2标准ESD电流解析表达式

分析了两个ESD标准电流波形表达式,并提出一个新的基于脉冲函数来描述ESD标准电流的解析表达式,该表达式符合最新的标准IEC61000-4-2,在零时刻的电流及其微分部为0,且波形与实际测量波形基本吻合。     

过模慢波结构频率反射特性及谐振腔的影响

利用有限元方法求解:S-参数矩阵,研究了过模慢波结构对圆波导TM01,TM02模的反射特性,分析了在慢波结构末端加入谐振腔后,由于两端口的不对称性而造成的对反射特性影响。结果表明,在TM01的π模频率附近,慢波结构和谐振腔组成的系统对无谐振腔一侧端口入射TM01模的反射增大,而对有谐振腔一侧端口入射TM01模的反射减小。根据计算结果,解释了普通多波切伦柯夫振荡器所用慢波结构周期数较多的原因,说明了在多波切伦柯夫振荡器中引入谐振腔后,不但可以减少所用慢波结构周期数,而且有利于提高微波输出效率。