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1.
如何利用数据挖掘领域的特征选择技术,从高维复杂的组学数据中提取关键特征一直是研究重点。对此,针对组学数据特征间存在的复杂关联关系进行研究,提出了基于协同作用网络的特征模块搜索算法。该算法利用交互增益值构建协同作用网络,通过衡量候选节点与当前特征模块连接的紧密程度,同时结合节点自身分类性能实现模块搜索,确定重要特征。在十个数据集上对该算法的性能进行了测试分析,在分类准确率、灵敏度、特异性三项指标上该算法与对比算法相比均有优势,这表明其所确定的网络模块性能更优。  相似文献   
2.
Mixed reality can overlay and display 3D digital content in the real world, convey abstract concepts to users, and promote the understanding of complex tasks. However, the abstract graphics overlaid on the physical space may cause a certain cognitive load for local users and reduce the efficiency of collaboration. To improve the efficiency of remote collaboration, we conducted an elicitation study on assembly tasks, explored the user needs for collaboration, and defined the design goals of our remote collaboration method. Inspired by the mirror-neuron mechanism, we present an imitative collaboration method that allows local users to imitate the interaction behavior of remote users to complete tasks. We also propose a series of interaction methods for remote users to select, copy, and interact with the local point clouds to facilitate the expression of collaboration intentions. Finally, the results of a user study evaluating our imitative collaboration method on assembly tasks are reported, confirming that our method improves collaboration efficiency while reducing the cognitive load of local users.  相似文献   
3.
 沥青中大量的沥青质分子均含杂原子,通过计算化学方法,可以分析杂原子对沥青质二聚体结构及分子间相互作用的影响,并探究其影响机理。密度泛函理论计算结果表明,杂原子的存在使分子的静电势分布差别明显。对于稠环结构相似的沥青质分子,共轭硫原子使得分子的相互作用减小,含硫沥青质较远的质心距离和硫原子相对较弱的负电势使分子的取向和质心距分布更加随机。共轭氮原子作为强负电中心,强排斥增大分子取向偏离最低能量构型的能垒,从而使沥青质二聚体的构型取向更加趋于固定。同时分子动力学结果显示,含硫沥青质对温度敏感,温度升高更严重地加剧分子排列无序;而含氮沥青质在较高温度下依旧保持相对的有序排列。  相似文献   
4.
陈小威  尹文俊  马传国 《食品科学》2022,43(19):270-276
植物蛋白基乳液和泡沫等界面主导食品存在制备困难、环境敏感、易失稳等问题,利用天然双亲皂苷与蛋白质相互作用基于“分子-界面-油滴/气泡”多维尺度的策略可解决这一系列难题。本综述总结植物蛋白与天然双亲皂苷分子在水相与界面中的相互作用、吸附和稳定行为,从分子层面到宏观层面揭示乳液和泡沫食品的构建和稳定关系,以期为植物基界面主导食品的开发制备、稳态化和功能特性等提供理论支撑。  相似文献   
5.
Hydrogen is being considered a ‘fuel of the future,’ a viable alternative to fossil fuels in fuel cell vehicles. Using Density Functional Theory simulations, reversible, onboard hydrogen storage in Sc-decorated triazine-based graphitic carbon nitride (g-C3N4) has been explored. Sc atom binds strongly on the g-C3N4 structure with a binding energy of ?7.13 eV. Each Sc atom can reversibly bind 7 molecules of hydrogen, giving a net gravimetric storage capacity of 8.55 wt%, an average binding energy of ?0.394 eV per H2, and a corresponding desorption temperature of 458.28 K, fulfilling the criteria prescribed by the US Department of Energy. The issue of transition metal clustering has been investigated by computing the diffusion energy barrier (2.79 eV), which may be large enough to hinder the clustering tendencies. The structural integrity of Sc-g-C3N4 has been verified through ab-initio Molecular Dynamics simulations. The interaction mechanism of Sc over g-C3N4 and H2 over Sc-g-C3N4 has been explored using density of states and charge transfer analysis. A flow of charge from valence 3d orbitals of Sc towards vacant orbitals of g-C3N4 during the binding of Sc over g-C3N4 is observed. The binding of H2 on Sc-g-C3N4 may be via Kubas type of interactions which is stronger than physisorption due to net charge gain by H 1s orbital from Sc 3d orbital. Our systematic investigations indicate that Sc-decorated g-C3N4 may be a high-performance material for reversible hydrogen storage applications.  相似文献   
6.
Ammonia is considered as a promising hydrogen or energy carrier. Ammonia absorption or adsorption is an important aspect for both ammonia removal, storage and separation applications. To these ends, a wide range of solid and liquid sorbents have been investigated. Among these, the deep eutectic solvent (DES) is emerging as a promising class of ammonia absorbers. Herein, we report a novel type of DES, i.e., metal-containing DESs for ammonia absorption. Specifically, the NH3 absorption capacity is enhanced by ca. 18.1–36.9% when a small amount of metal chlorides, such as MgCl2, MnCl2 etc., are added into a DES composed of resorcinol (Res) and ethylene glycol (EG). To our knowledge, the MgCl2/Res/EG (0.1:1:2) DES outperforms most of the reported DESs. The excellent NH3 absorption performances of metal–containing DESs have been attributed to the synergy of Lewis acid–base and hydrogen bonding interactions. Additionally, good reversibility and high NH3/CO2 selectivity are achieved over the MgCl2/Res/EG (0.1:1:2) DES, which enables it to be a potential NH3 absorber for further investigations.  相似文献   
7.
为了研究催化裂化柴油馏分烃分子在离子液体1-己基-3-甲基咪唑四氟硼酸盐([C6mim][BF4])中的扩散行为,采用分子模拟方法,以烃分子/[C6mim][BF4]共混模型体系为研究对象,计算不同烃分子在[C6mim][BF4]体系中的均方位移,分析烃分子与[C6mim][BF4]的相互作用,并讨论烃分子尺寸对共混体系自由体积分数的影响。结果表明:饱和烃分子比芳烃分子更容易在[C6mim][BF4]体系中进行扩散;饱和烃分子与[C6mim][BF4]的相互作用以范德华作用为主;随着芳烃环数增多,芳烃分子与[C6mim][BF4]的静电作用逐渐增强,对于三环芳烃,静电作用是其与[C6mim][BF4]间的主要相互作用。分子体积越小、与离子液体相互作用越强的烃分子对应的共混体系自由体积分数越小。  相似文献   
8.
为了更加真实、直观地呈现智能变电站的运行整体结构,构建基于VR技术的智能变电站运行仿真培训系统。该系统通过5个模块协同完成智能变电站运行仿真培训,结合实际变电站的设备情况,采用二维纹理映射方法完成变电站设备仿真建模;系统利用虚拟现实交互模块呈现培训场景,参与培训人员能够通过人机交互设备,实现场景漫游和相关培训内容操作。测试结果表明:该系统能够较好地模拟出智能变电站的实际运行情况,参与培训的人员可以身临其境地完成整个变电站的巡视,更真实、直观地呈现智能变电站的整体状态。  相似文献   
9.
The study of shock wave propagation in a detonation chamber is of great importance as a part of the plate forming process. Investigations related to the effects of premixed gas detonation on the deflection of a plate require in-depth examination. An Eulerian-Lagrangian numerical simulation is conducted using the space-time conservation element and solution element method of LS-DYNA software to study the effect of confined multi-point ignited gaseous mixture on the dynamic response of thin plates clamped at the end of a combustion chamber. The FSI couples a Lagrangian finite element solver with a Eulerian fluid solver in a 2D space with detailed chemistry of H2–O2 mixture. The solution contains the detonation wave propagation through the combustion chamber and its interaction with the plate. The influence of variation in the multi-point ignition locations and combustion chamber dimensions on the pressure history and plate deflection is studied. To verify the model, a comparison with the experimental study is carried out using an adjustable model representative of the real experiment. The verified model is used to link the evolution of plate shape with the arrival time and intensity of shock waves within the chamber. It is found that a longer distance between the ignition point and the plate intensifies the ultimate deflection of the plate. In addition, a fairly large combustion area employed in a direction rather than transverse to the plate surface is unable to influence the ultimate deformation of the plate.  相似文献   
10.
One of the main challenges in the laser powder bed fusion (LPBF) process is making dense and defect-free components. These porosity defects are dependent upon the melt pool geometry and the processing conditions. Power-velocity (PV) processing maps can aid in visualizing the effects of LPBF processing variables and mapping different defect regimes such as lack-of-fusion, under-melting, balling, and keyholing. This work presents an assessment of existing analytical equations and models that provide an estimate of the melt pool geometry as a function of material properties. The melt pool equations are then combined with defect criteria to provide a quick approximation of the PV processing maps for a variety of materials. Finally, the predictions of these processing maps are compared with experimental data from the literature. The predictive processing maps can be computed quickly and can be coupled with dimensionless numbers and high-throughput (HT) experiments for validation. The present work provides a boundary framework for designing the optimal processing parameters for new metals and alloys based on existing analytical solutions.  相似文献   
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