Disease Ionomics: Understanding the Role of Ions in Complex Disease

Ionomics is a novel multidisciplinary field that uses advanced techniques to investigate the composition and distribution of all minerals and trace elements in a living organism and their variations under diverse physiological and pathological conditions. It involves both high-throughput elemental profiling technologies and bioinformatic methods, providing opportunities to study the molecular mechanism underlying the metabolism, homeostasis, and cross-talk of these elements. While much effort has been made in exploring the ionomic traits relating to plant physiology and nutrition, the use of ionomics in the research of serious diseases is still in progress. In recent years, a number of ionomic studies have been carried out for a variety of complex diseases, which offer theoretical and practical insights into the etiology, early diagnosis, prognosis, and therapy of them. This review aims to give an overview of recent applications of ionomics in the study of complex diseases and discuss the latest advances and future trends in this area. Overall, disease ionomics may provide substantial information for systematic understanding of the properties of the elements and the dynamic network of elements involved in the onset and development of diseases.     

Computational studies on the radiative and nonradiative processes of luminescent N-heteroleptic platinum(II) complexes

Three N-heteroleptic Pt(II) complexes, [Pt(C^C)(O^O)] [O^O = acetylacetonate, C^C = 1-phenyl-1,2,4-triazol-5-ylidene (1), C^C = 4-phenyl-1,2,4-triazol-5-ylidene (2), C^C = 2-phenylpyrazine (3)] have been investigated with density functional theory (DFT) and time-dependent density functional theory (TDDFT). The radiative decay rate constants of complexes 1–3 have been discussed with the oscillator strength (f_n), the strength of spin–orbit coupling (SOC) interaction between the lowest energy triplet excited state (T₁) and singlet excited states (S_n), and the energy gaps between E(T₁) and E(S_n). To illustrate the nonradiative decay processes, the transition states between triplet metal-centered (³MC) and T₁ states have been optimized and were verified with the calculations of vibrational frequencies and intrinsic reaction coordinate (IRC). In addition, the minimum energy crossing points (MECPs) between ³MC and ground states (S₀) were optimized. At last, the potential energy curves relevant to the nonradiative decay pathways are simulated. The results show that complex 3 has the biggest photoluminescence quantum yield because the complex 3 has the biggest radiative decay rate constant and the smallest nonradiative decay rate constant in complexes 1–3.     

Supramolecular Zn(II)-Dipicolylamine-Azobenzene-Aminocyclodextrin-ATP Complex: Design and ATP Recognition in Water

Cyclodextrins (CyDs) are water-soluble host molecules possessing a nanosized hydrophobic cavity. In the realm of molecular recognition, this cavity is used not only as a recognition site but also as a reaction medium, where a hydrophobic sensor recognizes a guest molecule. Based on the latter concept, we have designed a novel supramolecular sensing system composed of Zn(II)-dipicolylamine metal complex-based azobenzene (1-Zn) and 3A-amino-3A-deoxy-(2AS,3AS)-γ-cyclodextrin (3-NH₂-γ-CyD) for sensing adenosine-5′-triphosphate (ATP). 1-Zn showed redshifts in the UV-Vis spectra and induced circular dichroism (ICD) only when both ATP and 3-NH₂-γ-CyD were present. Calculations of equilibrium constants indicated that the amino group of 3-NH₂-γ-CyD was involved in the formation of supramolecular 1-Zn/3-NH₂-γ-CyD/ATP. The Job plot of the ICD spectral response revealed that the stoichiometry of 1-Zn/3-NH₂-γ-CyD/ATP was 2:1:1. The pH effect was examined and 1-Zn/3-NH₂-γ-CyD/ATP was most stable in the neutral condition. The NOESY spectrum suggested the localization of 1-Zn in the 3-NH₂-γ-CyD cavity. Based on the obtained results, the metal coordination interaction of 1-Zn and the electrostatic interaction of 3-NH₂-γ-CyD were found to take place for ATP recognition. The “reaction medium approach” enabled us to develop a supramolecular sensing system that undergoes multi-point interactions in water. This study is the first step in the design of a selective sensing system based on a good understanding of supramolecular structures.     

Topology optimization for crashworthiness of thin-walled structures under axial crash considering nonlinear plastic buckling and locations of plastic hinges

Although topology optimization is established for linear static problems, more effort is required for solving nonlinear plastic problems. A new topology optimization approach with equivalent static loads (ESLs) is suggested to find the optimum topologies and locations of plastic hinges of thin-walled crash boxes by considering crash-induced deformation, the main crash energy-absorbing mechanism. Together with finite element method crashworthiness analyses, considering all nonlinearities with rate-dependent plasticity, the method was developed using an appropriate time-incremental scheme of ESLs without removing any high values of loads. Analyses show that the crash boxes with optimum topologies have energy-absorbing capabilities equivalent to the original structure. The proposed method is evaluated for two crashes: a crash box at low speed and a double cell subjected to high-speed collision. The results indicate that this method captures nonlinear crushing behaviours and accurate locations of plastic hinges where, if proper reinforcements are made, energy absorption can be enhanced.     

Toughness enhancement and equivalent initial fracture toughness of cementitious composite reinforced with aligned steel fibres

Based on theoretical analysis and numerical simulation, the impact of steel fibres on the stress intensity factor (SIF) at the crack tip for cementitious composite was studied. The enhanced toughness of steel fibre reinforced cementitious composite (SFRC) in resisting cracks was explained by the decrement of SIF caused by steel fibre inclusions at the crack tip of the composite. The equivalent initial fracture toughness was used to characterize the crack initiation of SFRC. A simplified method for determining the of SFRC was proposed based on a linear regression method. Fracture tests were conducted on three‐point bending notched beams with different steel fibre volume fractions and specimen sizes to study the crack initiation behaviour of aligned steel fibre reinforced cementitious composite (ASFRC). of ASFRC was calculated, and the size effect of was analysed. The results showed that slightly increased with the steel fibre volume fraction and gradually became stable. For the tested specimens, whose heights varied between 40 and 100 mm, the specimen size had little impact on the .     

Improving the multi-objective evolutionary optimization algorithm for hydropower reservoir operations in the California Oroville–Thermalito complex

This study demonstrates the application of an improved Evolutionary optimization Algorithm (EA), titled Multi-Objective Complex Evolution Global Optimization Method with Principal Component Analysis and Crowding Distance Operator (MOSPD), for the hydropower reservoir operation of the Oroville–Thermalito Complex (OTC) – a crucial head-water resource for the California State Water Project (SWP). In the OTC's water-hydropower joint management study, the nonlinearity of hydropower generation and the reservoir's water elevation–storage relationship are explicitly formulated by polynomial function in order to closely match realistic situations and reduce linearization approximation errors. Comparison among different curve-fitting methods is conducted to understand the impact of the simplification of reservoir topography. In the optimization algorithm development, techniques of crowding distance and principal component analysis are implemented to improve the diversity and convergence of the optimal solutions towards and along the Pareto optimal set in the objective space. A comparative evaluation among the new algorithm MOSPD, the original Multi-Objective Complex Evolution Global Optimization Method (MOCOM), the Multi-Objective Differential Evolution method (MODE), the Multi-Objective Genetic Algorithm (MOGA), the Multi-Objective Simulated Annealing approach (MOSA), and the Multi-Objective Particle Swarm Optimization scheme (MOPSO) is conducted using the benchmark functions. The results show that best the MOSPD algorithm demonstrated the best and most consistent performance when compared with other algorithms on the test problems. The newly developed algorithm (MOSPD) is further applied to the OTC reservoir releasing problem during the snow melting season in 1998 (wet year), 2000 (normal year) and 2001 (dry year), in which the more spreading and converged non-dominated solutions of MOSPD provide decision makers with better operational alternatives for effectively and efficiently managing the OTC reservoirs in response to the different climates, especially drought, which has become more and more severe and frequent in California.     

Investigation on the effectiveness of the repair method 8.3 “Corrosion protection by increasing the electrical resistivity” in chloride-containing concrete Part 2: Chloride redistribution in concrete after application of a system sealing surface protective coating

This DFG-funded research project aimed to gain a better understanding of the mechanisms of the W-Cl repair principle within the framework of fundamental investigations, to contribute to the creation of the necessary basis for a broader application of the repair principle in practice. The focus was on the development of a model to describe the chloride redistribution after the application of a system sealing surface protective coating. On the basis of Fick's second law of diffusion, a mathematical model with a self-contained analytical solution was developed, with the help of which the chloride redistribution after application of a system sealing surface protective coating can be calculated under the idealized assumption of complete water saturation of the concrete. Furthermore, the influence of the dehydration of the concrete, expected as a result of the application of the repair principle W-Cl, on the chloride redistribution was investigated. On the basis of laboratory tests and numerical simulations, material-specific reduction functions were developed to quantify the relationship between the chloride diffusion coefficient and the ambient humidity.     

复杂膨胀性围岩条件下交岔点支护技术研究

针对复杂膨胀性围岩条件下交岔点高应力集中区围岩稳定性控制和支护技术难题，通过对交岔点围岩变形表现形式、交岔点围岩变形机理的研究分析，提出了交岔点支护难点及重点。基于围岩控制理论分析，提出了“有限让压的柔性支护+全断面封闭抗压的刚性支护技术”，前期柔性支护采用“高强、高预应力锚杆+锚索+喷浆”联合支护有限度控制围岩变形，允许围岩在可控范围内释放围岩应力|后期通过架设异形支架与支撑架组成的联合支护体并喷射混凝土对交岔点围岩进行全断面封闭抗压支护，有效控制巷道交岔点围岩的变形。确保了交岔点围岩变形的整体可控性、稳定性，达到了预期支护效果。     

强化研磨加工中喷射角度对GCr15轴承钢板塑性变形的影响

利用ABAQUS有限元仿真软件研究不同喷射角度强化研磨加工GCr15轴承钢板过程的塑性变形,得到不同喷射角度与等效塑性应变沿真实路径距离的关系,并通过拉伸试验进行验证。喷射角度为90°的强化研磨加工伸长率为1.4%,相比未经过强化研磨加工的伸长率数值缩减了2.0%。断口收缩率由空白组的4.9%降低到喷射角为90°的2.2%。结合仿真和试验可知,强化研磨加工中喷射角度越大,塑性变形能力越低,材料加工越难。     

汽车雨挡导流片浮顶式侧抽芯机构注射模设计

介绍了一款汽车雨挡导流片异型塑件两板注射模的结构设计,该模具基于采用常规的滑块抽芯机构及斜顶机构难以实现塑件完全脱模的机构设计困难问题,突破常规设计思路,设计了一种型芯浮顶式侧抽芯机构来实现塑件的自动化注射生产。机构中,在模具开模打开后,通过顶出板及顶杆将塑件和部分成型一同顶出,而后再通过侧边二次顶出机构将塑件从局部型芯上顶出而实现塑件的完全脱模,有效地简化了模具结构设计,降低了模具的加工制造难度,降低了模具的制造成本,模具结构复杂新颖,工作稳定可靠,为异型类塑件的模具结构及机构设计创新设计提供了一个较好的案例借鉴。