Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach

Doxorubicin (DOX), a recognized anticancer drug, forms stable associations with carbon nanotubes (CNTs). CNTs when properly functionalized have the ability to anchor directly in cancerous tumors where the release of the drug occurs thanks to the tumor slightly acidic pH. Herein, we study the armchair and zigzag CNTs with Stone–Wales (SW) defects to rank their ability to encapsulate DOX by determining the DOX-CNT binding free energies using the MM/PBSA and MM/GBSA methods implemented in AMBER16. We investigate also the chiral CNTs with haeckelite defects. Each haeckelite defect consists of a pair of square and octagonal rings. The armchair and zigzag CNT with SW defects and chiral nanotubes with haeckelite defects predict DOX-CNT interactions that depend on the length of the nanotube, the number of present defects and nitrogen doping. Chiral nanotubes having two haeckelite defects reveal a clear dependence on the nitrogen content with DOX-CNT interaction forces decreasing in the order 0N > 4N > 8N. These results contribute to a further understanding of drug-nanotube interactions and to the design of new drug delivery systems based on CNTs.     

Quinones for redox flow batteries

Quinones are electroactive species that have shown great promise for redox flow batteries due to the ability to tune their properties and to act as both negative and positive electrolytes. The following review outlines highlights of work in the last couple of years working to provide materials with higher stability, solubility, and performance. Developments toward stable negolytes have provided opportunities for potential commercial opportunities when paired with alternate chemistries. However, the stability of quinones in high potential electrolytes is still not sufficient and the number of potential quinones limited.     

Comparative study on transport properties of N-, P-, and As-doped SiC nanowires: Calculated based on first principles

According to the one-dimensional quantum state distribution, carrier scattering, and fixed range hopping model, the structural stability and electron transport properties of N-, P-, and As-doped SiC nanowires(N-SiCNWs, P-SiCNWs, and As-SiCNWs) are simulated by using the first principles calculations. The results show that the lattice structure of NSiCNWs is the most stable in the lattice structures of the above three kinds of doped SiCNWs. At room temperature,for unpassivated SiCNWs, the doping effect of P and As are better than that of N. After passivation, the conductivities of all doped SiCNWs increase by approximately two orders of magnitude. The N-SiCNW has the lowest conductivity. In addition, the N-, P-, As-doped SiCNWs before and after passivation have the same conductivity–temperature characteristics,that is, above room temperature, the conductivity values of the doped SiCNWs all increase with temperature increasing.These results contribute to the electronic application of nanodevices.     

Recent Progress in the $L_p$ Theory for Elliptic and Parabolic Equations with Discontinuous Coefficients

In this paper, we review some results over the last 10-15 years on elliptic and parabolic equations with discontinuous coefficients. We begin with an approach given by N. V. Krylov to parabolic equations in the whole space with $\rm{VMO}_x$ coefficients. We then discuss some subsequent development including elliptic and parabolic equations with coefficients which are allowed to be merely measurable in one or two space directions, weighted $L_p$estimates with Muckenhoupt ($A_p$) weights, non-local elliptic and parabolic equations, as well as fully nonlinear elliptic and parabolic equations.     

The Cauchy problem for a spin-liquid model in three space dimensions

In this paper, we study the Cauchy problem for magnetic fluid of spin-liquid type with Mermin-Ho relation in the three-dimensional space and prove global existence and uniqueness of solutions. The proof is based on the equivalence relation between smooth solutions of the spin-liquid model and the systems of Schrödinger equations with Abelian gauge field. The Sobolev spaces with fractional derivatives are also used in our estimates.     

Measured and Predicted Solubility Phase Diagrams of Quaternary Systems LiBr-NaBr-MgBr2-H2O and LiBr-KBr-MgBr2-H2O at 298.15 K

The stable phase equilibria of quaternary systems LiBr-NaBr-MgBr₂-H₂O and LiBr-KBr-MgBr₂-H₂O at 298.15 K were studied by both experimental measurement(isothermal solution saturation method) and theoretical prediction(Pitzer model). The solubilities of the saturated solution have been determined experimentally and two stable phase diagrams and relevant water diagrams of the two quaternary systems were obtained. Results show that quaternary system LiBr-NaBr-MgBr₂-H₂O is hydrate II type as NaBr and NaBr·2H₂O coexistence. Its phase diagram consists of only one invariant point, four univariant curves, and five crystallization fields. The quaternary system LiBr-KBr-MgBr₂-H₂O is a complex type as the double salt KBr·MgBr₂·6H₂O formed. In addition to this double salt, the three single salts LiBr·2H₂O, KBr and MgBr₂·6H₂O also crystallize. In this paper, the solubilities of phase equilibria in above quaternary systems were also calculated by the Pitzer's electrolyte solution model. All the needed parameters can be obtained from the literature or be fitted by experimental data. On the Basis of the experimental and calculated results, the phase diagram of the quaternary system was plotted for comparison. It shows that the calculation results are consistent with the experimental ones.     

Mono-Aryl/Alkylthio-Substituted (Hetero)acenes of Exceptional Thermal and Photochemical Stability by the Thio-Friedel–Crafts/Bradsher Cyclization Reaction

The highly substituted mono-aryl/alkylthio-(hetero)acenes prepared in this study have been found to be thermally more stable (T_decomp.=331–354 °C) than the known di-aryl/alkylthio-substituted acenes by an average of 25 °C. They are also much more photostable at 254 and 365 nm (in both argon and air) than the parent anthracene and other reported anthracenes. The most photostable aryl/alkylthio-anthracenes at 254 nm were found to be 60–70 (in air) and 130 (in argon) times more stable in solution than the unsubstituted anthracene, and much more stable than known EDG/EWG-substituted anthracenes (EDG=electron-donating group, EWG=electron-withdrawing group) with an extended aromatic core. Furthermore, the acenes showed significantly higher photostability at 365 nm in both air and argon. The anthracenes were obtained by the novel thio-Friedel–Crafts/Bradsher cyclization reaction of hitherto unknown [o-(1,3-dithian-2-yl)aryl](aryl)methyl thioethers. The developed approach provides a general access to mono-aryl/alkylthio-substituted (hetero)acene frameworks containing at least three fused (hetero)aromatic rings. The characteristic feature of this approach, which leads to highly substituted acenes, is that the substituents, unlike in other methods, may be introduced at an early stage of the synthesis. DFT and TD-DFT calculations confirmed the stabilizing role of the aryl/alkylthio substituent in the mono-aryl/alkylthio-substituted anthracenes, which are the most stable anthracenes prepared to date. Their high photostability is mainly due to the quenching of singlet oxygen by the acene and the quenching of the acene S₁ state by molecular oxygen.     

排名聚合算法在少量长列表聚合中的性能比较分析

排名聚合将多个排名列表聚合成一个综合排名列表,可应用于推荐系统、链路预测、元搜索、提案评选等.当前已有工作从不同角度对不同排名聚合算法进行了综述、比较,但存在算法种类较少、数据统计特性不清晰、评价指标不够合理等局限性.不同排名聚合算法在提出时均声称优于已有算法,但是用于比较的方法不同,测试的数据不同,应用的场景不同,因此何种算法最能适应某一任务在很多情况下仍不甚清楚.本文基于Mallows模型,提出一套生成统计特性可控的不同类型的排名列表的算法,使用一个可应用于不同类型排名列表的通用评价指标,介绍9种排名聚合算法以及它们在聚合少量长列表时的表现.结果发现启发式方法虽然简单,但是在排名列表相似度较高、列表相对简单的情况下,能够接近甚至超过一些优化类方法的结果;列表中平局数量的增长会降低聚合排名的一致性并增加波动;列表数量的增加对聚合效果的影响呈现非单调性.整体而言,基于距离优化的分支定界方法 (FAST)优于其他各类算法,在不同类型的排名列表中表现非常稳定,能够很好地完成少量长列表的排名聚合.     

Triacetic acid lactone as a bioprivileged molecule in organic synthesis

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