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Multiscale Modelling of Multifunctional Composites: A Review 多功能复合材料的多尺度建模研究进展
S. Suresh Babu, A. Mourad
Multi-scale modelling is a cornerstone for the relatively new class of hierarchical materials which can perform multifunctional tasks, owing to their electrical, magnetic or thermal properties. Careful design strategies are to be devised, in-order to maintain their multi-functionality over the expected range of operation. In this study, we focus on these materials, which can be manufactured using a specialized technique of additive manufacturing, known as fused deposition modelling (FDM), owing to its flexibility and compatibility, working with polymer based materials. A review has been made on the various parameters affecting the manufacturing process, and how these variations can affect the properties of the end product. Future research directions are also pointed out, including stimuli responsive printing technique, popularly known as 4D printing and integration of neural networks into the manufacturing process which can improve the overall design lifecycle efficiency. This can involve autonomous production of test specimen, and revert back the data for model improvement, thereby enhancing predictive capabilities. The major focus of this work is on how we can use our current knowledge and techniques in the design of efficient and effective multifunctional composite materials from the bottoms-up approach.
由于其电、磁或热特性,多尺度建模是相对较新的分层材料类的基石,可以执行多功能任务。为了在预期的操作范围内保持其多功能,必须设计出仔细的设计策略。在这项研究中,我们将重点放在这些材料上,这些材料可以使用一种专门的增材制造技术来制造,这种技术被称为熔融沉积建模(FDM),因为它具有灵活性和兼容性,可以与聚合物基材料一起工作。回顾了影响制造过程的各种参数,以及这些变化如何影响最终产品的性能。指出了未来的研究方向,包括刺激响应打印技术,即众所周知的4D打印,以及将神经网络集成到制造过程中,以提高整体设计生命周期效率。这可以包括自主生产测试样品,并返回数据用于模型改进,从而提高预测能力。这项工作的主要重点是如何利用我们现有的知识和技术,从下至上的方法设计高效和有效的多功能复合材料。
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引用次数: 0
Experimental Performance Evaluation of Fixed-Geometry Hydrodynamic Thrust Bearings With Variable Taper Depths 变锥度深度固定几何形流体动力止推轴承试验性能评价
C. Fais, Muhammad Ali, Isaiah Yasko, R. Walker, A. Lutfullaeva
This paper presents experimental performance characteristics of fixed-geometry hydrodynamic thrust bearings machined to different helical taper depths. Theoretical analysis based on the Reynold’s equation states that under favorable conditions, these taper depths can produce and maintain load-supporting hydrodynamic pressure yet result in characteristically different oil-film pressure distribution profiles and magnitudes of friction torque. These characteristic performance indicators have not previously been observed experimentally for unidirectional fixed-geometry hydrodynamic thrust bearings with helically tapered pads. An experimental test rig was developed by re-purposing a horizontal milling machine capable of subjecting the test bearings to speeds up to 1,265 rpm and axial loads up to 250 lbf (1,112 N). Under various combinations of constant speed, load, and lubrication supply conditions, the steady-state oil-film pressure distribution across the bearing pad and active friction torque are measured. The effects of variable taper-depth on hydrodynamic pressure distribution and friction torque are compared and discussed.
本文介绍了不同锥度加工的固定几何形流体动力止推轴承的试验性能特点。基于雷诺方程的理论分析表明,在良好的条件下,这些锥度深度可以产生并保持支撑载荷的动水压力,但会导致油膜压力分布曲线和摩擦力矩的显著差异。这些特征性能指标以前没有在带有螺旋锥形垫片的单向固定几何流体动力推力轴承的实验中观察到。通过改造卧式铣床,开发了一个实验试验台,该试验台能够使测试轴承承受高达1,265 rpm的转速和高达250 lbf (1,112 N)的轴向载荷。在各种恒定转速、负载和润滑条件的组合下,测量了轴瓦上的稳态油膜压力分布和主动摩擦力矩。比较和讨论了变锥深对动水压力分布和摩擦力矩的影响。
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引用次数: 0
EBSD Investigation of Ti6Al4V Alloy Processed by Constrained Groove Pressing and Heat Treatment 约束槽压及热处理Ti6Al4V合金的EBSD研究
A. Bhardwaj, N. Gohil, A. Sharma, K. Lakshman Rao, A. Gupta, S. Kumar
Ti6Al4V sheet metal has found significant applications in the aerospace, defence and biomedical sectors due to its high strength-to-weight ratio and excellent corrosion resistance. The texture plays an important role in tailoring the mechanical properties which can be modified via thermo-mechanical processing. Constrained groove pressing (CGP) is a well-known sheet metal severe plastic deformation (SPD) technique for grain refinement and enhancement of mechanical properties. In this work, high temperature CGP has been performed successfully on Ti6Al4V alloy at 550°C followed by heat treatment at 500°C. CGP and heat treatment led to grain refinement and formation of submicron size grains. The inverse pole figure (IPF) reveals the decrease in texture intensity of basal planes from 5.9 to 4.5 in CGPed Ti6Al4V. Heat treatment further reduced the IPF texture intensity to 3.5. Enhancement in mechanical properties such as YS, UTS and microhardness is also observed. Although slight enhancement is observed in yield strength, ultimate tensile strength has been improved by 21% after CGP and heat treatment. Up to 20% improvements in microhardness have also been observed in processed samples. CGP and heat treatment together can serve as an efficient technique for tailoring microtexture and mechanical properties of Ti6Al4V and other HCP alloys.
由于其高强度重量比和优异的耐腐蚀性,Ti6Al4V金属板在航空航天,国防和生物医学领域得到了重要应用。织构对材料的机械性能起着重要的作用,可以通过热机械加工加以改变。约束槽压制是一种众所周知的金属板的严重塑性变形(SPD)技术,用于晶粒细化和力学性能的提高。在这项工作中,成功地对Ti6Al4V合金在550℃下进行了高温CGP,然后在500℃下进行热处理。CGP和热处理使晶粒细化,形成亚微米尺寸的晶粒。逆极图(IPF)显示,CGPed Ti6Al4V基面织构强度从5.9下降到4.5。热处理进一步降低了IPF织构强度至3.5。力学性能如YS、UTS和显微硬度的增强也被观察到。虽然屈服强度略有提高,但经过CGP和热处理后的极限抗拉强度提高了21%。在处理后的样品中也观察到高达20%的显微硬度改善。CGP和热处理可以作为一种有效的技术来定制Ti6Al4V和其他HCP合金的显微组织和力学性能。
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引用次数: 0
Thermoplastics 3D Printing Using Fused Deposition Modeling on Fabrics 热塑性塑料3D打印在织物上使用熔融沉积建模
Maxwell Blais, Scott M Tomlinson, Bashir Khoda
The creation of large objects by additive manufacturing is something that is desired, but often is unachievable due to the size of the object and capacity of the 3D printer used. To address this issue various techniques on part segmentation have been implemented, including origami, geometric segmentation, and segmentation with manufacturability. However, joining or connecting those segmented or discretized additive manufactured parts can be an issue. In this paper we propose to use fabric as a flexible joint and segment carrier when creating larger objects by additive manufacturing. Specifically, flat simply segmented parts of the desired large object will be additive manufactured on top of a fabric as to adhere the two. Three different fabrics, cotton duck cloth, acrylic-dyed and ripstop, were considered to investigate the interfacial strength with 3D printed PLA. Both treated and untreated fabrics are prepared simultaneously so that parts can be printed on top of them at a predefined spatial location. After the fabrication of segments, adhesion force between the segment and the fabrics are tested with mechanical adhesion tests. We found that untreated cotton duck cloth had an average 78% higher adhesion than other samples. When glue was used to treat fabric before printing a weaker bond between the tri-layer, fabric-glue-PLA sandwich was observed comparative to untreated fabrics. The interfacial strength of 3D printed part printed on fabric can be enhanced by changing print parameters, fiber morphology and fabric properties, and surface modification of fabrics. In this work the fiber morphology and fabric properties show significant impact on the interfacial strength. Adhesion forces desired between fabric and 3D printed part can be tailored per specific large object as needed, per segmentation, using this information. The proposed method can help with the fabrication of multifaceted single objects with localized optimum process parameters which can address the directional anisotropic nature of AM parts and corresponding non-homogeneous performance.
通过增材制造创建大型物体是人们所期望的,但由于物体的大小和所使用的3D打印机的容量,通常无法实现。为了解决这个问题,已经实现了各种零件分割技术,包括折纸分割、几何分割和可制造性分割。然而,连接或连接这些分段或离散的增材制造部件可能是一个问题。在本文中,我们提出使用织物作为柔性关节和片段载体,通过增材制造制造更大的物体。具体地说,所需要的大物体的简单分割的平坦部分将被添加到织物的顶部制造,以粘附两者。采用三种不同的织物,即棉鸭布、丙烯酸染色织物和防撕裂织物,研究了其与3D打印PLA的界面强度。处理过的和未处理过的织物是同时准备的,这样零件就可以在预定义的空间位置打印在它们上面。制作完成后,通过机械粘接试验,测试其与织物之间的附着力。我们发现未经处理的棉鸭布的附着力比其他样品平均高出78%。当在打印前用胶水处理织物时,三层之间的粘合较弱,与未经处理的织物相比,织物胶水- pla三明治被观察到。通过改变打印参数、纤维形态和织物性能以及对织物进行表面改性,可以增强3D打印部件在织物上的界面强度。在本研究中,纤维形态和织物性能对界面强度有显著影响。织物和3D打印部件之间所需的附着力可以根据需要根据特定的大型对象进行定制,每个分割,使用此信息。所提出的方法可以帮助制造具有局部优化工艺参数的多面单物体,从而解决增材制造零件的方向各向异性和相应的非均匀性能。
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引用次数: 0
Improved Tensile Strength and Electrical Conductivity of the Electrical Conductor Aluminum Alloy 6201 电导体铝合金6201的抗拉强度和导电性的改进
Alyaqadhan Allamki, M. Al-Maharbi, R. Arunachalam, Sayyad Zahid Qamar
The aluminum-magnesium-silicon alloy 6201-T81 is a popular electrical conductor, widely used for overhead and distribution lines. Its light weight makes its mass conductivity twice that of copper. Aluminum conductors however experience creep, corrosion, power loss, and other drawbacks. Therefore, it has become a necessity for manufacturers to improve mechanical and electrical properties. The alloy 6201-T81 is an age hardenable alloy, in which a controlled precipitation of Mg2Si is performed through two different successive heat treatments: Solution heat treatment and precipitation heat treatment. ∅ 3.5 mm wires of the alloy were solution heat treated at 510 °C for an hour, quenched in ice water, and precipitation heat treated at the temperature range 150–200°C for the time range 2–24 h. Results show that strength and hardness increase with aging time at the precipitation heat treatment temperatures 150 °C, 165 °C, and 175 °C, but decreased with aging time at 185 °C and 200 °C. The increase was due to the precipitation of finely and uniformly coherent needle-like Mg2Si precipitates, β″. The decrease was due to the precipitation of the semi-coherent and incoherent rod-like Mg2Si precipitates β′ and β, respectively. Electrical conductivity increases with the aging temperature and time. Maximum conductivity was 60 %IACS obtained after treatments (185°C, 18h), (200 °C, 13h), and (200 °C, 24h. Optimum mechanical properties were obtained after the treatment (165 °C, 18 h) (313 MPa, 8%, 95 HV, and 57.7 %IACS). Optical micrographs verified the correlation between the microstructural grain size and both the mechanical and electrical properties.
铝镁硅合金6201-T81是一种常用的电导体,广泛用于架空和配电线路。它的重量轻使得它的导电性是铜的两倍。然而,铝导体经历蠕变,腐蚀,功率损失和其他缺点。因此,提高机械和电气性能已成为制造商的必需品。6201-T81合金是一种时效硬化合金,通过两种不同的连续热处理:固溶热处理和沉淀热处理,实现Mg2Si的可控析出。∅该合金3.5 mm线材在510℃固溶热处理1 h后,在冰水中淬火,在150 ~ 200℃沉淀热处理2 ~ 24 h。结果表明,在150℃、165℃、175℃的沉淀热处理温度下,强度和硬度随时效时间增加,在185℃、200℃时效时强度和硬度随时效时间降低。增加的原因是析出细小且均匀一致的针状Mg2Si相β″。这主要是由于半共格和非共格棒状Mg2Si析出β′和β所致。电导率随老化温度和时间的增加而增加。处理(185°C, 18h)、(200°C, 13h)和(200°C, 24h)后,电导率最高为60% IACS。经165℃,18 h (313 MPa, 8%, 95 HV, 57.7% IACS)处理后获得最佳力学性能。光学显微照片证实了微观组织晶粒尺寸与力学和电学性能之间的相关性。
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引用次数: 0
Highly Efficient Mid-Wavelength Infrared (MWIR) Polarizer by ORMOCHALC Composite With Improved Thermomechanical Stability and Spectral Selectivity ORMOCHALC复合材料高效中波长红外(MWIR)偏振器,具有更好的热机械稳定性和光谱选择性
Md. Didarul Islam, Sipan Liu, J. Derov, A. Urbas, Z. Ku, Amy Sihn, Evan M. Smith, D. Boyd, Woohong Kim, J. Sanghera, V. Nguyen, J. Myers, C. Baker, J. Ryu
Mid-wavelength infrared (MWIR, λ = 3–5 μm) materials are of great importance due to their applications in optical sensors and devices for military, industry, and non-invasive medical diagnostics. Specifically, MWIR polarimetry has significantly improved biometric recognition and camouflaged detection. Most commercial polarizers are based on expensive inorganic materials that are heavy, fragile, and brittle. Thus a suitable polymeric material for MWIR optics is highly desired. Herein, sulfur-based organically modified chalcogenides (ORMOCHALC) polymers have been utilized to fabricate MWIR polarizers by a simple thermal imprinting method followed by Ay deposition. A parametric study to choose suitable geometry for the polarizer was conducted, and highly efficient devices were designed that possess competitive extinction coefficients to the commercial polarizers. However, a significant limitation of the ORMOCHALC polymer is that to increase the refractive index of the polymer, the chalcogenide (i.e., S) content needs to be increased, which results in reduced Young’s modulus and lower glass transition temperature. This decayed thermomechanical stability compromises the structural integrity of ORMOCHALC optical devices. In addition to polymeric MWIR polarizer fabrication, composite materials were also synthesized and characterized for future MWIR device fabrications. Poly(S-r-DIB) was reinforced with zinc sulfide nanoparticles to simultaneously improve the refractive index and the thermomechanical properties. The addition of ZnS nanoparticles significantly improved the glass transition temperature (Tg) of the ORMOCHALC (9.6 °C to 31.4 °C), and the refractive index (Δn = 6.6 %). Then, a figure of merit subwavelength wire-grid polarizers was also analyzed based on the optically and mechanically reinforced composites. If fabricated, nanoparticles reinforced polarizers will possess superior structural integrity due to higher glass transition temperature. Moreover, the polarizers show a spectral selectivity as the resonance wavelength of the transmitted-reflected curve was redshifted to larger wavelengths for ZnS reinforced ORMOCHALC composite. These polarizers with superior extinction coefficient, spectral selectivity, and improved thermomechanical stability demonstrate a border implementation opportunity in the MWIR optics.
中波长红外(MWIR, λ = 3-5 μm)材料在军事、工业和非侵入性医疗诊断的光学传感器和器件中具有重要的应用价值。具体来说,MWIR偏振法显著改善了生物识别和伪装检测。大多数商用偏光片都是基于昂贵的无机材料,这些材料很重,易碎,易碎。因此,需要一种适合于MWIR光学的聚合物材料。本文利用硫基有机改性硫族化合物(ORMOCHALC)聚合物通过简单的热印迹法和Ay沉积制备了MWIR偏振片。对偏振片的几何形状进行了参数化研究,设计出了具有与商用偏振片相竞争消光系数的高效器件。然而,ORMOCHALC聚合物的一个显著限制是,为了增加聚合物的折射率,需要增加硫族化合物(即S)的含量,这导致杨氏模量降低和玻璃化转变温度降低。这种衰减的热机械稳定性损害了ORMOCHALC光学器件的结构完整性。除了聚合物MWIR偏振器的制造,复合材料也被合成和表征为未来的MWIR器件的制造。采用硫化锌纳米粒子对Poly(S-r-DIB)进行增强,可同时改善其折射率和热力学性能。ZnS纳米粒子的加入显著提高了ORMOCHALC的玻璃化转变温度(Tg)(9.6℃~ 31.4℃)和折射率(Δn = 6.6%)。在此基础上,分析了基于光学增强和机械增强复合材料的亚波长线栅偏振片的优劣图。如果制造,纳米粒子增强偏振片将具有优越的结构完整性,由于更高的玻璃化转变温度。此外,当ZnS增强ORMOCHALC复合材料的透射-反射曲线的共振波长红移到更大的波长时,极化器表现出光谱选择性。这些偏振片具有优越的消光系数,光谱选择性和改进的热机械稳定性,在MWIR光学中展示了边界实现的机会。
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引用次数: 0
Modelling the Time-Dependent Behavior of Elastomers Using Fractional Viscoelastic Material Formulations 用分数黏弹性材料公式模拟弹性体的时间依赖性行为
A. Leenders, Hamed Vahdati Zadeh, M. Wangenheim
Elastomer materials are often used for components such as tire treads or hydraulic sealings, when deformable and damping behavior of components are desired and high dynamic loads appear. Such elastomers show time- and frequency-dependent characteristics, called viscoelasticity. The modelling of viscoelastic material is mainly implemented in simulations by rheological models, which often consists of elastic and damping elements. A viscoelastic model can be parametrized to experimental data to describe a specific elastomer with high accuracy. The most common model is the Prony-series. This model uses several Maxwell-branches (connection of one elastic and one damping element in series). Every branch is only able to fit the experimental behavior at one single excitation frequency. This fact makes it necessary to use a lot of parameters for adapting the frequency- and temperature-dependent characteristics over decades of the excitation frequency. To overcome this need for a huge amount of parameters we formulate a fractional viscoelastic model approach that gets along with a much smaller set of parameters, using finite elements. In order to reduce the numerical effort, a similarly formulated model is set up on force-displacement level additionally. In this way, the complexity of the simulation can be reduced with mapping of the material behavior.
弹性体材料通常用于轮胎胎面或液压密封件等部件,当需要部件的变形和阻尼性能并且出现高动载荷时。这种弹性体表现出与时间和频率相关的特性,称为粘弹性。粘弹性材料的建模主要是通过流变模型来实现的,流变模型通常由弹性和阻尼元件组成。粘弹性模型可以与实验数据进行参数化,以高精度地描述特定弹性体。最常见的型号是prony系列。该模型采用了多个麦克斯韦分支(一个弹性单元和一个阻尼单元串联连接)。每个支路只能在一个单一的激励频率下符合实验行为。这一事实使得有必要使用许多参数来适应频率和温度相关的特性,超过几十年的激励频率。为了克服对大量参数的需求,我们制定了一种分数粘弹性模型方法,该方法可以使用更小的参数集,使用有限元。为了减少数值计算的工作量,另外在力-位移水平上建立了类似的公式模型。通过这种方式,可以通过映射材料的行为来降低模拟的复杂性。
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引用次数: 0
Effect of Air Release Agents on Performance Results of Fabric Lined Bushings 脱模剂对织物衬套性能的影响
C. Sahay, Suhash Ghosh, M. Mormino
A configuration of a plain (sliding) bearing system is the use of a reinforced fabric comprising a woven structure of polytetrafluoroethylene (PTFE) and other fibers integrated with a phenolic resin system used to both encapsulate the fibrous materials and provide adhesion to metallic and other substrates. This construction promotes dimensional stability and improves thermal conductivity. These PTFE linings offer exceptionally low coefficient friction. The bushing is recommended for high loads when combined with low surface speeds. These fully self-lubricating bushings offer good contamination resistance, no stick-slip and excellent cold flow resistance. This technique has shown longer life of 7 to 10 times that of standard steel-backed, bronze-sintered and PTFE overlay. Proprietary self-lubricating PTFE fibers are applied directly to the steel. This polytetrafluoroethylene is woven onsite and applied directly to the steel. The woven liner is compressible and able to absorb distortions in mating surfaces. PTFE fabrics processed with phenolic resins can entrap air within the cured fabric liner. The entrapped air has the potential to affect bearing performance by reduction of bonding area and reduction in load carrying capabilities. Air release agents can be used to limit the amount of air entrapment within the liner system. The intent of this research is to determine what, if any, affect the addition of commercially available air release agents would have on PTFE bearing performance. Experimental wear testing at various static and dynamic bearing conditions with and without contamination (de-ice fluid), including at high temperature (325°F) were conducted on eighteen specimens. Peel strength test were also conducted. All these tests were conducted based on prevalent industry standards. Parameters of static load resistance (deflection and permanent set) and loaded torque were found to be unaffected by the use of an air release agent when compared to baseline articles manufactured without such air releasing agents. Results showed that by integration of a commercially available air release agent into the processing of a PTFE based, phenolic resin bearing liner system, one can reduce variability and help stabilize wear performance. Specimens prepared with air release agent showed improved oscillation (fatigue) test results. Further, air release agent also resulted in a 35% increase in peel strength performance when tested per industry standard methods. Contamination with de-ice fluid showed no negative performance results. While the investigations here used only one ratio of additive among all tested bearings, but other concentrations are possible. Authors would like to pursue additional studies in future to determine the amount of air release agent that can reliably be added to remove the maximum air release without affecting the overall bearing performance. By finding this, a threshold of additive can also be determined.
滑动轴承系统的配置是使用增强织物,包括聚四氟乙烯(PTFE)和其他纤维的编织结构,与酚醛树脂系统集成,用于封装纤维材料并提供与金属和其他基材的粘附性。这种结构促进了尺寸稳定性并改善了导热性。这些PTFE衬里提供极低的摩擦系数。当与低表面速度相结合时,建议使用高负载衬套。这些完全自润滑轴套提供良好的抗污染能力,无粘滑性和出色的冷流动阻力。该技术显示出比标准钢背、青铜烧结和聚四氟乙烯覆盖层长7到10倍的寿命。专有的自润滑PTFE纤维直接应用于钢。这种聚四氟乙烯是在现场编织并直接应用于钢。编织衬里是可压缩的,能够吸收配合表面的变形。用酚醛树脂处理的聚四氟乙烯织物可以在固化的织物衬里内捕获空气。困住的空气有可能通过减少粘接面积和降低承载能力来影响轴承性能。空气释放剂可用于限制内胆系统内的空气夹持量。本研究的目的是确定什么,如果有的话,影响市售空气释放剂的添加将对PTFE轴承性能产生影响。在各种静态和动态轴承条件下进行了实验磨损测试,有和没有污染(除冰液),包括高温(325°F)。并进行了剥离强度试验。所有这些测试都是根据普遍的工业标准进行的。静态负载阻力(偏转和永久固定)和负载扭矩的参数被发现不受使用空气释放剂的影响,与不使用这种空气释放剂的基准产品相比。结果表明,通过将市售的空气脱模剂集成到聚四氟乙烯基酚醛树脂轴承衬套系统的加工中,可以减少变异性并有助于稳定磨损性能。用脱模剂制备的试样振动(疲劳)试验结果有所改善。此外,当按工业标准方法测试时,空气脱模剂也导致剥离强度性能提高35%。除冰液污染未显示负面性能结果。虽然这里的研究只使用了所有测试轴承中添加剂的一种比例,但其他浓度是可能的。作者希望在未来进行进一步的研究,以确定可以可靠地添加空气释放剂的量,以去除最大空气释放而不影响整体轴承性能。通过发现这一点,还可以确定加法的阈值。
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引用次数: 0
Molecular Dynamic Simulation Study on Soy Protein As Drug Delivery Vehicle 大豆蛋白作为药物传递载体的分子动力学模拟研究
Zhuoyuan Zheng, Akash Singh, Yumeng Li
Protein-based drug carriers are promising candidates for efficient drug delivery among the available potential colloidal carrier systems, due to their low cytotoxicity, abundance, renewability, diverse functional groups and interactions, and high drug loading capacity, etc. In this study, molecular dynamics (MD) simulations are performed to study the mechanisms of 11S molecule of soy protein as drug delivery vehicle to attach allyl isothiocyanate (AITC) and doxorubicin (DOX) drugs. The intermolecular interactions between protein and drugs are investigated; and the loading capacities of the protein molecules are calculated and compared with experiments. It is found that, for the AITC system, both nonpolar and polar residues of protein have the ability to adsorb AITCs; particularly, the polar residues serve as the primary active sites for the stable attachment of the drug molecules through the electrostatic (dipole-dipole) interactions. For the DOX system, however, the main driving force become the π-π stacking (the van der Waals interactions) among the aromatic rings of DOX and protein. In addition to pristine protein, different denaturation processes are found to be able to increase the exposure of active sites, therefore, enhance the loading efficiency of the protein carriers.
蛋白基药物载体具有细胞毒性低、丰度高、可再生、功能基团和相互作用多样、载药能力强等特点,是潜在的胶体载体系统中高效给药的重要候选药物。本研究通过分子动力学(MD)模拟研究了大豆蛋白11S分子作为药物递送载体附着异硫氰酸烯丙酯(AITC)和阿霉素(DOX)药物的机制。研究了蛋白质与药物的分子间相互作用;计算了蛋白质分子的负载能力,并与实验进行了比较。研究发现,对于AITC体系,蛋白质的非极性残基和极性残基都具有吸附AITC的能力;特别是,极性残基作为药物分子通过静电(偶极-偶极)相互作用稳定附着的主要活性位点。然而,对于DOX体系,主要驱动力是DOX与蛋白质芳香环之间的π-π堆叠(范德华相互作用)。除了原始蛋白外,不同的变性过程可以增加活性位点的暴露,从而提高蛋白质载体的装载效率。
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引用次数: 0
Machine Learning Assisted Design for Active Cathode Materials 机器学习辅助设计的活性正极材料
S. Yong, Zhuoyuan Zheng, Pingfeng Wang, Yumeng Li
The traditional way of designing materials, including experimental measurement and computational simulation, are not efficient. Machine learning is considered a promising solution for material design in the recent years. By observing from previous data, machine learning finds patterns, learns from the patterns and predict the material properties. In this study, machine learning methods are used for discovering new cathode with better properties, includes crystal system learning and the property prediction. K-Folder cross-validation is used for finding the best training data with a limited dataset, nevertheless increasing the percentage of training data would ultimately result in better performance on prediction. It is found that, random forest gives the highest average accuracy in crystal system classification, meanwhile, extra randomized tree algorithm provides a higher averaged coefficient of determination and lower mean squared error in the regression model predicting electrical properties of cathodes. The random forest algorithm is chosen from a wide range of machine learning algorithms with the implementation of Monte Carlo validation. Based on the feature importance evaluation, oxygen contents are found to have the highest effects in determining capacity gravity and volume change in properties prediction.
传统的材料设计方法包括实验测量和计算模拟,效率不高。近年来,机器学习被认为是一种很有前途的材料设计解决方案。通过观察以前的数据,机器学习发现模式,从模式中学习并预测材料性能。在本研究中,机器学习方法被用于发现具有更好性能的新阴极,包括晶体系统学习和性能预测。K-Folder交叉验证用于在有限的数据集上找到最佳的训练数据,然而增加训练数据的百分比最终会导致更好的预测性能。研究发现,随机森林算法在晶体系统分类中具有最高的平均准确率,而额外随机树算法在预测阴极电性能的回归模型中具有较高的平均决定系数和较低的均方误差。随机森林算法是从广泛的机器学习算法中选择的,并实现了蒙特卡罗验证。通过特征重要性评价,发现氧含量对预测容量、重力和体积变化的影响最大。
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Volume 3: Advanced Materials: Design, Processing, Characterization, and Applications
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