A PARALLEL BLOCK-STRUCTURED MULTIGRID METHOD FOR THE PREDICTION OF INCOMPRESSIBLE FLOWS

In this paper a parallel multigrid finite volume solver for the prediction of steady and unsteady flows in complex geometries is presented. For the handling of the complexity of the geometry and for the parallelization a unified approach connected with the concept of block-structured grids is employed. The parallel implementation is based on grid partitioning with automatic load balancing and follows the message-passing concept, ensuring a high degree of portability. A high numerical efficiency is obtained by a non-linear multigrid method with a pressure correction scheme as smoother. By a number of numerical experiments on various parallel computers the method is investigated with respect to its numerical and parallel efficiency. The results illustrate that the high performance of the underlying sequential multigrid algorithm can largely be retained in the parallel implementation and that the proposed method is well suited for solving complex flow problems on parallel computers with high efficiency.     

Escape from the quantum pigeon conundrum

It has recently been argued in Aharonov et al. (2016) that quantum mechanics violates the Pigeon Counting Principle (PCP) which states that if one distributes three pigeons among two boxes there must be at least two pigeons in one of the boxes. However, this conclusion cannot be justified by rigorous theoretical arguments. The issue is further complicated by experimental confirmation of the transition amplitudes predicted in this paper that nevertheless do not support the conclusion of PCP violation. Here we prove via a set of operator identities that the PCP is not violated within quantum mechanics, regardless of interpretation.     

计算神经科学

计算神经科学是近三十年来出现的一个新兴交叉学科,它强调采用数学定量的方法,如数学建模、理论分析和数值模拟等来研究和解决神经科学中的重要科学问题,一方面神经科学实验现象为发展新的数学模型、理论和算法提供了基础,另一方面通过数学定量,能反过来揭示神经科学实验现象背后的数理机制、发现新的科学规律.随着欧盟、美国、日本和我国脑...     

船舶与海洋平台结构冰载荷的高性能扩展多面体离散元方法

船舶与海洋平台结构的冰载荷是寒区海洋工程结构物设计中的关键参数,而离散元方法是有效计算结构冰载荷的重要手段. 本文采用基于闵可夫斯基和原理的扩展多面体离散元方法模拟船舶与海洋平台结构的相互作用过程. 其中,构造扩展多面体的近似包络函数并建立了基于优化模型的快速接触搜索算法;考虑单元间粘结作用的刚度软化过程建标识码元间的粘结-破碎模型. 同时,发展了 CPU-GPU 协同异构环境下的高性能并行算法. 为分析海冰与海洋结构作用中的冰载荷,采用ISO标准验证了扩展多面体离散元分析结构冰载荷的准确性. 采用离散元方法计算了船舶结构的冰载荷,研究了船舶结构表明的线载荷分布特点,并采用船舶结构冰阻力经验公式验证了计算结果的合理性. 采用离散元方法计算了平整冰区与多桩腿平台结构的相互作用,分析各桩腿上的冰载荷特点. 针对碎冰区的海冰管理过程,采用离散元方法分析了船舶结构绕行过程中的船舶和海洋平台结构冰载荷. 本文方法可有效应用于海洋结构冰载荷分析,能为极地船舶与海洋平台结构的设计和安全运行提供科学的分析手段.      

Australian Honeypot Ant (Camponotus inflatus) Honey—A Comprehensive Analysis of the Physiochemical Characteristics,Bioactivity, and HPTLC Profile of a Traditional Indigenous Australian Food

Despite its cultural and nutritional importance for local Aboriginal people, the unusual insect honey produced by Western Australian honeypot ant (Camponotus inflatus) has to date been rarely investigated. This study reports on the honey’s physicochemical properties, its total phenolic, major sugars and 5-hydroxymethylfurfural contents, and its antioxidant activities. The honey’s color value is 467.63 mAU/63.39 mm Pfund, it has a pH of 3.85, and its electric conductivity is 449.71 µSiemens/cm. Its Brix value is 67.00, corresponding to a 33% moisture content. The total phenolics content is 19.62 mg gallic acid equivalent/100 g honey. Its antioxidant activity measured using the DPPH* (2,2-diphenyl-1-picrylhydrazyl) and FRAP (ferric reducing–antioxidant power) assays is 1367.67 µmol Trolox/kg and 3.52 mmol Fe⁺²/kg honey, respectively. Major sugars in the honey are glucose and fructose, with a fructose-to-glucose ratio of 0.85. Additionally, unidentified sugar was found in minor quantities.     

Determination of Phosphatidylcholine in Shrimp by High-Resolution Mass Spectrometry

The molecular species of phosphatidylcholine from freshwater sources (Macrobranchium nipponense and Macrobranchium rosenbergii) and marine sources (Euphausia superba and Penaeus chinesis) were characterized by high-resolution mass spectrometry. The tandem secondary mass spectrometry (MS/MS) fragmentation allowed for the identification of fatty acyl residues of phosphatidylcholine molecular species. (16:0–18:1)Phosphatidylcholine was the main phosphatidylcholine molecular species determined in all shrimp samples, especially in E. superba. Macrobranchium rosenbergii phosphatidylcholine was particularly rich in (16:0–20:5)phosphatidylcholine and (16:0–22:6)phosphatidylcholine. The proportion of the two molecular species was next to the phosphatidylcholine of E. superba. Therefore, M. rosenbergii appears to be a potential freshwater source for the supplementation of polyunsaturated fatty acids, particularly eicosapentaenoic acid (20:5) and docosahexaenoic acid (22:6). This approach may be used as an efficient method for the identification of natural phosphatidylcholine sources from the broad range of plant, animal, and marine origins.     

手性金属-有机骨架[Cu_3(HL)_2(L)_2(bpy)_3]·4H_2O用于高效液相色谱拆分手性化合物

手性金属-有机骨架材料(MOFs)作为一种新型多孔材料,由于具有比表面积大、结构多样、孔尺寸可调和化学稳定性良好等特点,而备受色谱分离领域的关注。该文以(1R,2R)-1,2-环己烷二甲酸(H2L)和4,4'-联吡啶(bpy)为配体与铜离子反应,通过溶剂热法合成了一种具有二维手性网状结构的手性MOF[Cu_3(HL)_2(L)_2(bpy)_3]·4H_2O。将该手性MOF作为手性固定相制备了高效液相色谱柱。为了考察MOF[Cu_3(HL)_2(L)_2(bpy)_3]·4H_2O的手性识别能力,在正相色谱(流动相:正己烷-异丙醇)条件下,对一系列外消旋化合物在手性MOF柱上进行了拆分。该手性MOF柱对醇类、酮类、酸类、环氧化合物和醚类等10种手性化合物表现出较好的拆分效果。对该手性MOF柱的重现性、稳定性作了评价,考察了进样量对分离效果的影响,结果表明该手性MOF柱具有较好的重现性和稳定性。     

Rapid Screening of Lipase Inhibitors from Ophiopogonis Radix Using High-Performance Thin Layer Chromatography by Two Step Gradient Elution Combined with Bioautographic Method

In this study, a high-performance thin layer chromatography (HPTLC) method by two step gradient elution with two mobile phases was developed for the simultaneous analysis of seven constituents in Ophiopogonis Radix. The chromatography was performed on silica gel 60 F₂₅₄ plate with dichloromethane-methanol-ethyl acetate-water (70:25:12:3, v/v/v/v) and dichloromethane-methanol (300:1, v/v) as the mobile phase for two step gradient elution. Then, the HPTLC profiles were observed after derivatization with 10% sulfuric acid in ethanol solution. The obtained HPTLC images were further analyzed by chemometric approaches and the samples could be clustered based on regions and/or growth years, which were two important factors affecting the constituents in Ophiopogonis Radix. Furthermore, five compounds including ophiopogonin D, ophiopojaponin C, ophiopogonin D’, ophiopogonin C’ and methylophiopogonanone B were screened as potential lipase inhibitors from Ophiopogonis Radix by the HPTLC-bioautographic method. The binding modes and interactions between the five compounds and lipase were further explored by molecular docking analysis. The developed HPTLC method could be used for quality control of Ophiopogonis Radix and screening of the potential lipase inhibitors.     

Development of Improved High-Performance Liquid Chromatography Method for the Determination of Residual Caprylic Acid in Formulations of Human Immunoglobulins

Quality control of human immunoglobulin formulations produced by caprylic acid precipitation necessitates a simple, rapid, and accurate method for determination of residual caprylic acid. A high-performance liquid chromatography method for that purpose was developed and validated. The method involves depletion of immunoglobulins, the major interfering components that produce high background noise, by precipitation with acetonitrile (1:1, v/v). Chromatographic analysis of caprylic acid, preserved in supernatant with no loss, was performed using a reverse-phase C18 column (2.1 × 150 mm, 3 μm) as a stationary phase and water with 0.05% TFA–acetonitrile (50:50, v/v) as a mobile phase at a flow rate of 0.2 mL/min and run time of 10 min. The developed method was successfully validated according to the ICH guidelines. The validation parameters confirmed that method was linear, accurate, precise, specific, and able to provide excellent separation of peaks corresponding to caprylic acid and the fraction of remaining immunoglobulins. Furthermore, a 2⁴⁻¹ fractional factorial design was applied in order to test the robustness of developed method. As such, the method is highly suitable for the quantification of residual caprylic acid in formulations of human immunoglobulins for therapeutic use, as demonstrated on samples produced by fractionation of convalescent anti-SARS-CoV-2 human plasma at a laboratory scale. The obtained results confirmed that the method is convenient for routine quality control.