Effect of additive length and chemistry on the morphology of blends of conjugated thiophenes and fullerene derivative acceptor molecules

Small molecule additives have been shown to increase the device efficiency of conjugated polymer (donor) and fullerene derivative (acceptor) based organic solar cells by modifying the morphology of the device active layer. In this paper we conduct a systematic study of how additives affect the donor‐acceptor morphology using molecular dynamics simulations of blends of thiophene‐based oligomers, mimicking poly(3‐dodecylthiophene) (P3DDT) or poly(2,2′:5′,2”‐3,3”‐didocyl‐terthiophene) (PTTT), and fullerene derivatives with additives of varying length and chemical functionalization, mimicking experimentally used additives like methyl ester additives, diiodooctane, and alkanedithiols. We find that functionalization of additives with end groups that are attracted to acceptor molecules are necessary to induce increased donor‐acceptor macrophase separation. In blends where acceptors intercalate between oligomer alkyl side chains, functionalized additives decrease acceptor intercalation. Functionalized additives with shorter alkyl segments increase acceptor macrophase separation more than additives with same chemical functionalization but longer alkyl segments. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 1046–1057     

Influence of packing on the vibrations of homogeneous bundles of C60 peapods

The non-resonant Raman spectra of homogeneous bundles of C₆₀ peapods (C₆₀ inserted in single-walled carbon nanotubes) are calculated in the framework of spectral moment method, together with a bond-polarizability model. The evolutions of the low wavenumber range of the Raman spectrum of homogeneous bundles of C₆₀ peapods as a function of the nanotube diameter and the size of bundles are discussed. The effect of the C₆₀ filling factor is investigated in detail. The results are compared to experimental Raman data measured on various samples of C₆₀ peapods.     

Computational Analysis Reveals a Critical Point Mutation in the N-Terminal Region of the Signaling Lymphocytic Activation Molecule Responsible for the Cross-Species Infection with Canine Distemper Virus

Infection of hosts by morbilliviruses is facilitated by the interaction between viral hemagglutinin (H-protein) and the signaling lymphocytic activation molecule (SLAM). Recently, the functional importance of the n-terminal region of human SLAM as a measles virus receptor was demonstrated. However, the functional roles of this region in the infection process by other morbilliviruses and host range determination remain unknown, partly because this region is highly flexible, which has hampered accurate structure determination of this region by X-ray crystallography. In this study, we analyzed the interaction between the H-protein from canine distemper virus (CDV-H) and SLAMs by a computational chemistry approach. Molecular dynamics simulations and fragment molecular orbital analysis demonstrated that the unique His28 in the N-terminal region of SLAM from Macaca is a key determinant that enables the formation of a stable interaction with CDV-H, providing a basis for CDV infection in Macaca. The computational chemistry approach presented should enable the determination of molecular interactions involving regions of proteins that are difficult to predict from crystal structures because of their high flexibility.     

Olive-Derived Triterpenes Suppress SARS COV-2 Main Protease: A Promising Scaffold for Future Therapeutics

SARS CoV-2 pandemic is still considered a global health disaster, and newly emerged variants keep growing. A number of promising vaccines have been recently developed as a protective measure; however, cost-effective treatments are also of great importance to support this critical situation. Previously, betulinic acid has shown promising antiviral activity against SARS CoV via targeting its main protease. Herein, we investigated the inhibitory potential of this compound together with three other triterpene congeners (i.e., ursolic acid, maslinic acid, and betulin) derived from olive leaves against the viral main protease (M^pro) of the currently widespread SARS CoV-2. Interestingly, betulinic, ursolic, and maslinic acids showed significant inhibitory activity (IC₅₀ = 3.22–14.55 µM), while betulin was far less active (IC₅₀ = 89.67 µM). A comprehensive in-silico analysis (i.e., ensemble docking, molecular dynamic simulation, and binding-free energy calculation) was then performed to describe the binding mode of these compounds with the enzyme catalytic active site and determine the main essential structural features required for their inhibitory activity. Results presented in this communication indicated that this class of compounds could be considered as a promising lead scaffold for developing cost-effective anti-SARS CoV-2 therapeutics.     

Kinetic study of hydrogen sulfide decomposition on Pt(111) surface

In this work, kinetic of H₂S conversion to H₂ molecule on the surface of Pt(111) is studied using kinetic Monte Carlo simulation. The results of simulation were fitted to the experimental temperature-programed desorption spectra. The good agreement between the empirical and the simulated data confirms the proposed mechanism and kinetic data (activated energies and pre-exponential factors). The influence of variables such as temperature and concentrations of H₂S and H₂ on the overall results of hydrogen production is studied. The condition is proposed in which the best yield of reaction at minimum temperature is obtained. Results show that platinum is a perfect catalyst for converting H₂S to H₂ and it has a perfect performance (98%) after 5 μs at low temperature of 227°C.     

Experimental and molecular simulating study on promoting electrolyte-immersed mechanical properties of cellulose/lignin separator for lithium-ion battery

Lithium-ion batteries have been developing intensively and earn an unprecedented reputation, yet advanced performance and safety issue still require considerable investigation. Separator is vital to comprehensive properties of batteries, where the mechanical properties are key to breaking through of new-type separator. Unfortunately, electrolyte submersion has caused damage to strength of cellulose separator. Whereupon, in this work, cellulose separator is optimized by introducing lignin particles to promote electrolyte-immersed mechanical strength. Experiments are conducted concerning surface morphology, contact angle, porosity, electrolyte uptake, mechanical properties and electrochemical performance. Molecular simulation is implemented to explore the mechanism of tensile behavior of cellulose and lignin subjected to electrolyte solvents. Experimental results confirm positive effect of lignin addition in improving mechanical properties and simultaneously maintaining impressive electrochemical performance of the cellulose/lignin composites separators. Besides, lignin addition amount of 2.5% and 5% is recommended to achieve promising overall properties. Molecular simulation has successfully unveiled that weakening of cellulose separator submerged in electrolyte is resulted by the deformed cellulose amorphous region and the promoting effect of adding lignin is contributed from the new hydrogen bonds generated between cellulose and lignin molecules. Hopefully, this work provides novel insight on preparing remarkable separator and mechanism of materials behavior.     

秋千参数自激振动的数学模型与数值模拟

将秋千视为变长度单摆,基于归一化高斯函数构造了摆球相对摆杆的速度表达式.在此基础上建立了秋千的非线性动力学微分方程,并据此数学模型对秋千运动进行了数值模拟,得到了秋千的运动规律和功能转化的机制.     

含水合物沉积物多相渗流特性研究进展

天然气水合物作为一种储量大、无污染的清洁能源近些年受到了广泛关注. 近20年来,中国进行了较大范围的陆海域天然气水合物储层勘探与储量预测.2017年,中国地质调查局牵头对南海神狐海域的天然气水合物进行了基于降压渗流原理的试验性开采.国内外已进行的水合物试采工程面临着气体产量低、出砂较多等问题,其最主要的原因之一是开发过程中沉积物内复杂多相渗流机理尚不明晰.本文综述了平行毛细管模型、Kozeny模型等广泛应用于天然气水合物开发渗流分析的理论模型,对比分析了水合物开发多尺度渗流过程模拟方法,简述了国内外含水合物沉积物渗透率测试、渗流过程中沉积物物性演变以及水合物开采室内模拟等方面的渗流实验进展,总结了矿场尺度的天然气水合物储层开采过程中产气数值模拟手段,展望了多相渗流模型、储层原位含水合物样品室内测试及结构与物性演化、矿场尺度数值模拟与水平井压裂技术等应用研究的未来方向与挑战.      

沙丘背风侧不同铁路结构形式对风沙环境的适应性分析

当铁路穿越大风沙漠地区时,风沙灾害会对铁路工程及其正常运营产生严重威胁,而设计一种合理的铁路结构形式能够减小风沙沉积对铁路工程的危害. 在本文中,以敦煌至格尔木铁路沙山沟段落为研究对象,采用多相流的方法对越过沙丘的风沙运动过程进行数值模拟,分别讨论了风沙运动对位于沙丘背风坡的铁路路基工程和桥梁工程的影响. 主要的模拟结果显示:路基工程明显降低了风速并且将沙丘后的回流区分成了两部分,而桥梁工程的导流效应则压缩了沙丘背风坡的回流区;轨道间的道碴增大了铁路表面的粗糙度,在轨道间有少量沙粒沉积,而路基工程两侧则有大量积沙;铁路表面的积沙量与摩阻风速呈现出非线性关系,随着摩阻风速的增大,路基工程沙粒沉积的增加速度大于风蚀能力的增加速度,而桥梁工程则正好相反. 在防止风沙危害铁路方面,设置桥梁工程明显优于路基工程. 本研究为风沙运动对铁路工程的影响提供了理论支持,也为今后的铁路工程设计提供了新的思路与研究工具.