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Simulation of Small Molecules Permeation Through Polymer Matrix 聚合物基质中小分子渗透的模拟
IF 1.5 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2016-12-01 DOI: 10.1142/S2251237316400189
A. Fleury, Xu Li, A. Soldera
New technologies deeply depend on the ability of chemists to synthesize new functional materials. However, this synthetic step requires great efforts. Moreover, it is very likely that the ensuing compound does not fit the expected properties. With the advent of simulation, associated with the increase in computer performance and efficiency of codes, a screening of the best potential candidates to be synthesized becomes available. Accordingly, getting a polymer with a specific permeability, and also understanding the molecular reasons underlying this process, are some of the assets of molecular simulation. Nevertheless, representation of a material from a molecular perspective is not straightforward. A specific protocol must be established. It takes into account the fact that calculations are carried out on very tiny systems. An accurate depiction and perpetual validations confronting simulated results with experimental data make the protocol relevant. The computation of the penetrants’ diffusion coefficient and solubility is then introduced, in order to reveal the simulation of the permeation of a small molecule through an amorphous polymer system. The paper concludes with the most recent studies on the subject.
新技术在很大程度上依赖于化学家合成新功能材料的能力。然而,这个合成步骤需要付出很大的努力。此外,所得到的化合物很可能不符合预期的性质。随着模拟技术的出现,以及计算机性能和代码效率的提高,筛选最佳的潜在候选对象进行合成成为可能。因此,获得具有特定渗透率的聚合物,并了解这一过程背后的分子原因,是分子模拟的一些资产。然而,从分子的角度来表示材料并不是直截了当的。必须建立一个具体的协议。它考虑到计算是在非常小的系统上进行的。模拟结果与实验数据的准确描述和持续验证使该协议具有相关性。然后介绍了渗透剂的扩散系数和溶解度的计算,以揭示小分子通过非晶聚合物体系渗透的模拟。这篇论文总结了关于这个问题的最新研究。
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引用次数: 0
Metal–Organic Framework for Selective Gas Scavenging 选择性气体清除的金属-有机框架
IF 1.5 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2016-12-01 DOI: 10.1142/S2251237316400141
Jiating He, Xu Li
Selective gas adsorption plays an important role in adsorptive separation of gases and scavenging unfavorable or hazardous gases. The use of cost-effective and environmentally friendly materials fo...
气体选择性吸附在气体吸附分离和清除有害气体方面起着重要作用。使用具有成本效益和环保的材料来…
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引用次数: 2
Functions of Nano-Materials in Food Packaging 纳米材料在食品包装中的作用
IF 1.5 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2016-12-01 DOI: 10.1142/S2251237316400153
R. C. C. Yap, Amegadze Paul Seyram Kwablah, Jiating He, Xu Li
Food packaging has been changing from bulky and rigid form in the past to different variation of lights and plastic packagings. Regardless of the changes, the packaging must be able to uphold its original function which is to serve as food containment as well as to protect the food from the external environment. Coupled with the increasing consumer’s awareness on food waste, higher standard of living, technological developments are underway to enhance the shelf-life of packed food as well as methods to provide indications of food packaging environment. There are many different indicators for food spoilage, but two commonly found gases in food packaging are oxygen and carbon dioxide. Oxygen is the main mechanism for food spoilage, while carbon dioxide is often used in modified-atmosphere-packaging. There are also different methods of gas scavenging and/or sensing techniques based on different concepts in the literature. In this review, the focus will be on nano-materials, namely titanium dioxide, silica, zeolites and metal organic frameworks. This review is structured in a manner to highlight how each material can be used in both gas scavenging and/or indicators applications. The last part of the review focuses on the approach and some key considerations when integrating nano-materials into the plastic film.
食品包装已经从过去的笨重和僵硬的形式转变为不同变化的灯光和塑料包装。无论如何变化,包装必须能够保持其原有的功能,即作为食品容器以及保护食品免受外部环境的影响。随着消费者对食物浪费意识的提高,生活水平的提高,提高包装食品保质期的技术发展以及提供食品包装环境指示的方法正在进行中。食品变质有许多不同的指标,但在食品包装中常见的两种气体是氧气和二氧化碳。氧气是食品变质的主要机制,而二氧化碳常用于变气包装。根据文献中不同的概念,也有不同的气体清除和/或传感技术方法。本文将重点介绍纳米材料,即二氧化钛、二氧化硅、沸石和金属有机框架。本综述的结构方式是强调每种材料如何在气体清除和/或指示器应用中使用。本文的最后一部分着重介绍了将纳米材料集成到塑料薄膜中的方法和一些关键问题。
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引用次数: 3
Anticorrosion Coatings Based on Zinc Phosphate and Zinc Molybdate Nanoparticles 基于磷酸锌和钼酸锌纳米颗粒的防腐涂料
IF 1.5 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2016-12-01 DOI: 10.1142/S2251237316400177
A. Jalilov, P. Marella, J. Claverie
Zinc phosphate, and zinc molybdate nanoparticles were prepared from inverse microemulsions of inorganic salts stabilized by a mixture of nonionic and ionic surfactants in cyclohexane. The optimal ratios of surfactants to inorganic salts were found experimentally. The resulting nanoparticles were characterized by transmission electron microscopy, scanning electron microscopy, and X-ray diffraction. These nanoparticles were then mixed to epoxy formulations, which were applied to steel coupons. After accelerated aging, the electrochemical characteristics of the corrosion were analyzed by electrochemical impedance spectroscopy. The nanoparticles increase the corrosion resistance of the coating, indicating that the use of zinc phosphate and zinc molybdate nanoparticles offer a promising route for the mitigation of steel corrosion.
以非离子表面活性剂和离子表面活性剂在环己烷中稳定的无机盐反相微乳为原料制备了磷酸锌和钼酸锌纳米颗粒。通过实验确定了表面活性剂与无机盐的最佳配比。通过透射电子显微镜、扫描电子显微镜和x射线衍射对所得纳米颗粒进行了表征。然后将这些纳米颗粒混合到环氧树脂配方中,应用于钢片。加速时效后,利用电化学阻抗谱分析了腐蚀的电化学特性。纳米颗粒提高了涂层的耐蚀性,表明磷酸锌和钼酸锌纳米颗粒的使用为减轻钢的腐蚀提供了一条有希望的途径。
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引用次数: 2
Investigation of Friction and Wear Properties of Electroless Ni-P-Cu Coating Under Dry Condition 化学镀Ni-P-Cu涂层干燥摩擦磨损性能研究
IF 1.5 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2016-12-01 DOI: 10.1142/S225123731640013X
Santanu Duari, Arkadeb Mukhopadhyay, T. Barman, P. Sahoo
This study presents the deposition and tribological characterization of electroless Ni–P–Cu coatings deposited on AISI 1040 steel specimens. After deposition, coatings are heat treated at 500∘C for...
研究了AISI 1040钢表面Ni-P-Cu化学镀层的沉积及其摩擦学特性。涂层沉积后,在500°C下进行热处理…
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引用次数: 10
Recent Progress in Atomic Layer Deposition of Multifunctional Oxides and Two-Dimensional Transition Metal Dichalcogenides 多功能氧化物和二维过渡金属二硫族化合物原子层沉积研究进展
IF 1.5 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2016-12-01 DOI: 10.1142/S2251237316400104
Hongfei Liu
Atomic layer deposition (ALD) has long been developed for conformal coating thin films on planar surfaces and complex structured substrates based on its unique sequential process and self-limiting surface chemistry. In general, the coated thin films can be dielectrics, semiconductors, conductors, metals, etc., while the targeted surface can vary from those of particles, wires, to deep pores, through holes, and so on. The ALD coating technique, itself, was developed from gas-phase chemical vapor deposition, but now it has been extended even to liquid phase coating/growth. Because the thickness of ALD growth is controlled in atomic level (∼0.1nm), it has recently been employed for producing two-dimensional (2D) materials, typically semiconducting nanosheets of transition metal dichalcogenides (TMDCs). In this paper, we briefly introduce recent progress in ALD of multifunctional oxides and 2D TMDCs with the focus being placed on suitable ALD precursors and their ALD processes (for both binary compounds and t...
原子层沉积(ALD)由于其独特的连续过程和自限制的表面化学特性,在平面表面和复杂结构的衬底上形成了保形涂层薄膜。一般来说,被涂覆的薄膜可以是电介质、半导体、导体、金属等,而被涂覆的表面可以是颗粒、电线,也可以是深孔、通孔等。ALD涂层技术本身是从气相化学气相沉积发展起来的,但现在已经扩展到液相涂层/生长。由于ALD生长的厚度被控制在原子水平(~ 0.1nm),它最近被用于生产二维(2D)材料,通常是过渡金属二硫族化合物(TMDCs)的半导体纳米片。本文简要介绍了近年来多功能氧化物和二维TMDCs的ALD研究进展,重点介绍了适合的ALD前体及其ALD过程(包括二元化合物和三元化合物)。
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引用次数: 20
The Effect of Relaxation Times on Thermoelastic Damping in a Nanobeam Resonator 弛豫时间对纳米束谐振腔热弹性阻尼的影响
IF 1.5 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2016-11-28 DOI: 10.1142/S2251237316500015
I. Abbas
In the present work, in accordance with the generalized theory of thermoelasticity with two thermal relaxation times, the vibration of a thick finite nanobeam resonator has been considered. Both the general thermoelasticity and coupled thermoelasticity (CT) theories with only one relaxation time can be deduced from the present model as special cases. Under clamped conditions for beam, the effect of relaxation times in nanobeam resonator has been investigated. Based on the analytical relationships, the beam deflection, temperature change, frequency shift and thermoelastic damping were investigated and the numerical results were graphically obtained. According to the observed results there is a clear difference between the CT theory, Lord and Shulman’s (LS) theory and Green and Lindsay’s (GL) theory.
本文根据具有两个热松弛时间的广义热弹性理论,研究了厚有限纳米梁谐振腔的振动问题。一般热弹性理论和只有一个松弛时间的耦合热弹性理论都可以作为特例从该模型中推导出来。在束流箝位条件下,研究了弛豫时间对纳米束流谐振腔的影响。基于解析关系,对梁挠度、温度变化、频移和热弹性阻尼进行了研究,并给出了数值结果。观察结果表明,CT理论与Lord and Shulman的(LS)理论和Green and Lindsay的(GL)理论有明显的区别。
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引用次数: 8
Two-Dimensional Thermal Shock Problem of Generalized Magneto-Thermoelasticity with a Time-Fractional Heat Conduction Law 具有时间分数热传导定律的广义磁热弹性二维热冲击问题
IF 1.5 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2016-11-28 DOI: 10.1142/S2251237316500040
M. Bachher, N. Sarkar
An electromagneto-thermoelastic coupled problem for a homogeneous, isotropic, thermally and electrically conducting half-space solid whose surface is subjected to a thermal shock is considered in two-dimensional space. The equations of the theory of generalized electromagneto-thermoelasticity with fractional derivative heat transfer allowing the second sound effects are considered. An initial magnetic field acts parallel to the plane boundary of the half-space. The normal mode analysis and the eigenvalue approach techniques are used to solve the resulting nondimensional coupled field equations for the three theories. Numerical results for the temperature, displacements and thermal stresses distributions are presented graphically and discussed. A comparison is made with the results obtained in the presence and absence of the magnetic field.
在二维空间中,研究了表面受热冲击的均匀、各向同性、导热和导电的半空间固体的电磁-热弹性耦合问题。考虑了考虑二次声效应的分数阶导数传热广义电磁热弹性理论方程。初始磁场平行于半空间的平面边界。利用正态模态分析和特征值逼近技术求解了三种理论的无量纲耦合场方程。给出了温度、位移和热应力分布的数值结果,并进行了讨论。并与有磁场和无磁场条件下的结果进行了比较。
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引用次数: 3
A Study on Photothermal Waves in a Semiconductor Material Photogenerated by a Focused Laser Beam 聚焦激光束在半导体材料中产生光热波的研究
IF 1.5 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2016-11-28 DOI: 10.1142/S2251237316500039
I. Abbas, K. Aly
In this work, the theory of coupled plasma, thermal and elastic waves were used to investigate the wave propagation on semiconductor material during photo-thermo-elastic process. A thin slim strip (TSS) medium, elastic semiconductor with isotropic and homogeneous thermal and elastic properties have been considered. The plasma, thermal and elastic waves in a TSS photo generated by a focused and intensity modulated laser beam were analyzed. Laplace transform techniques and eigenvalue approach were used to obtain the analytical solutions for carrier density, displacement, temperature, and stress. Numerical computations have been carried out on silicon-like semiconductor material. The results are presented graphically to show the effect of the coupling between the plasma, thermal, and elastic waves.
本文利用等离子体、热波和弹性波耦合理论研究了光热弹性过程中半导体材料上的波传播。研究了一种具有各向同性和均匀热弹性特性的薄条状介质弹性半导体。分析了聚焦和强度调制激光束产生的TSS光中的等离子体波、热波和弹性波。利用拉普拉斯变换技术和特征值法得到载流子密度、位移、温度和应力的解析解。对类硅半导体材料进行了数值计算。结果用图形表示了等离子体波、热波和弹性波之间耦合的影响。
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引用次数: 7
Review on MIEC Cathode Materials for Solid Oxide Fuel Cells 固体氧化物燃料电池用MIEC正极材料研究进展
IF 1.5 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Pub Date : 2016-11-28 DOI: 10.1142/S2251237316300011
Suman Kumar Burnwal, S. Bharadwaj, P. Kistaiah
The cathode is one of the most important components of solid oxide fuel cells (SOFCs). The reduction of oxygen at the cathode (traditional cathodes like LSM, LSGM, etc.) is the slow step in the cell reaction at intermediate temperature (600–800∘C) which is one of the key obstacles to the development of SOFCs. The mixed ionic and electronic conducting cathode (MIEC) like LSCF, BSCF, etc., has recently been proposed as a promising cathode material for SOFC due to the improvement of the kinetic of the cathode reaction. The MIEC materials provide not only the electrons for the reduction of oxygen, but also the ionic conduction required to ensure the transport of the formed oxygen ions and thereby improves the overall electrochemical performance of SOFC system. The characteristics of MIEC cathode materials and its comparison with other traditional cathode materials is studied and presented in the paper.
阴极是固体氧化物燃料电池的重要组成部分之一。在中温(600-800°C)下,阴极(传统的阴极如LSM、LSGM等)的氧还原是电池反应的缓慢步骤,是sofc发展的主要障碍之一。离子和电子混合导电阴极(MIEC)如LSCF、BSCF等,由于阴极反应动力学的改善,近年来被提出作为SOFC极具前景的阴极材料。MIEC材料不仅提供了还原氧所需的电子,还提供了确保形成的氧离子传输所需的离子传导,从而提高了SOFC体系的整体电化学性能。本文研究并介绍了MIEC阴极材料的特性及其与其他传统阴极材料的比较。
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引用次数: 28
期刊
Journal of Molecular and Engineering Materials
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