Prediction of Chameleonic Efficiency

Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Ų was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R²=0.92) with an experimental measure of hydrogen bond donor potential, Δlog P_oct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility.     

Interfacial microstructure and mechanical properties of Ti3SiC2 ceramic and TC11 alloy joint diffusion bonded with a Cu interlayer

Reliable joints of Ti₃SiC₂ ceramic and TC11 alloy were diffusion bonded with a 50 μm thick Cu interlayer. The typical interfacial structure of the diffusion boned joint, which was dependent on the interdiffusion and chemical reactions between Al, Si and Ti atoms from the base materials and Cu interlayer, was TC11/α-Ti + β-Ti + Ti₂Cu + TiCu/Ti₅Si₄ + TiSiCu/Cu(s, s)/Ti₃SiC₂. The influence of bonding temperature and time on the interfacial structure and mechanical properties of Ti₃SiC₂/Cu/TC11 joint was analyzed. With the increase of bonding temperature and time, the joint shear strength was gradually increased due to enhanced atomic diffusion. However, the thickness of Ti₅Si₄ and TiSiCu layers with high microhardness increased for a long holding time, resulting in the reduction of bonding strength. The maximum shear strength of 251 ± 6 MPa was obtained for the joint diffusion bonded at 850 °C for 60 min, and fracture primarily occurred at the diffusion layer adjacent to the Ti₃SiC₂ substrate. This work provided an economical and convenient solution for broadening the engineering application of Ti₃SiC₂ ceramic.     

减水剂类型对赤泥—矿渣基地聚物注浆材料性能的影响及机理研究

针对赤泥等固体废弃物对环境危害性大且利用率低等问题,以碱激发赤泥-矿渣基地聚物注浆材料为 研究对象,研究了不同掺量的聚羧酸(PA)减水剂、醛酮缩合物(AKC)减水剂和萘系(N)减水剂对材料凝结时间、流动 性及强度等的影响,并通过 XRD、傅里叶红外光谱及 SEM 等设备对减水剂的作用机理进行研究。 结果表明:减水剂增 强了材料的流动性但降低了材料的剪切应力;N 和 PA 减水剂能缩短材料的凝结时间,但 AKC 减水剂会延长材料的凝 结时间;N 和 AKC 减水剂能提高材料的强度,但 PA 减水剂会降低材料的强度;N 减水剂对材料的综合性能提升效果 更加明显,其最优掺量为 0. 7%;减水剂对赤泥-矿渣基地聚物性能提升的作用机理主要是促进地聚合物凝胶的形成。 研究成果为拓展赤泥在工程上的使用途径和效率提供了理论指导。     

Metal chlorides-promoted ammonia absorption of deep eutectic solvent

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.     

基于三维胞元空间的MA双向并行路由算法

针对传统移动代理(MA)在监测无线传感器网络(WSNs)的感兴趣信息时产生的延迟较大和能耗较多问题,提出了基于三维胞元空间的MA双向并行(3D-BPMA)路由算法.3D-BPMA将MA与传统的客户/服务器(c/S)模式相结合,在胞元内利用C/S模式搜集信息,在单层胞元系统和路由器与路由器之间采用MA双向并行的策略进行传输.仿真结果表明:3D-BPMA与LCF,DSG-MIP算法相比减少了平均响应时间和网络平均能耗,提高了MA发送率.     

Impact behavior and fractographic study of carbon nanotubes grafted carbon fiber-reinforced epoxy matrix multi-scale hybrid composites

Carbon nanotubes are the most promising reinforcement for high performance composites. Multiwall carbon nanotubes were directly grown onto the carbon fiber surface by catalytic thermal chemical vapor deposition technique. Multi-scale hybrid composites were fabricated using the carbon nanotubes grown fibers with epoxy matrix. Morphology of the grown carbon nanotubes was investigated using field emission scanning electron microscopy and transmission electron microscopy. The fabricated composites were subjected to impact tests which showed 48.7% and 42.2% higher energy absorption in Charpy and Izod impact tests respectively. Fractographic analysis of the impact tested specimens revealed the presence of carbon nanotubes both at the fiber surface and within the matrix which explained the reason for improved energy absorption capability of these composites. Carbon nanotubes presence at various cracks formed during loading provided a direct evidence of micro crack bridging. Thus the enhanced fracture strength of these composites is attributed to stronger fiber–matrix interfacial bonding and simultaneous matrix strengthening due to the grown carbon nanotubes.     

Photopolymerization synthesis of polyacrylic acid dispersant with methoxysilicon end groups and its application in a nano‐SiO2 aqueous system

In order to improve the dispersity and stability of the nano‐SiO₂ aqueous system with high solid content, a kind of polyacrylic acid dispersant with methoxysilicon end groups (KH590‐PAA) was synthesized by photopolymerization of acrylic acid (AA) initiated with (3‐mercaptopropyl)trimethoxysilane (KH590). After adding KH590‐PAA into the nano‐SiO₂ aqueous dispersion system (20 wt% solid content), the viscosity and the curing time of the system were measured with a rotational viscometer and the inverted bottle method. Moreover, the dispersion mechanism of KH590‐PAA for the nano‐SiO₂ aqueous system was researched by measuring the adsorption capacity, the particle size and the zeta potential of the nanoparticles with a conductivity meter, dynamic light scattering, SEM and TEM, respectively. The results showed that the methoxysilicon groups in KH590‐PAA could react with hydroxyl groups on the surface of nano‐SiO₂ in the process of stirring, which enhanced the adsorption capacity of the dispersant and then increased the surface charge of the particles. Therefore, electrostatic repulsion and steric hindrance effects between the SiO₂ nanoparticles could be further enhanced by adding the KH590‐PAA dispersant, and then the nano‐SiO₂ aqueous system exhibited better dispersity and stability. Besides, the dispersion properties of SiO₂ nanoparticles in water were closely related to the addition amount and the molecular weight of the KH590‐PAA dispersant. © 2018 Society of Chemical Industry     

Preparation of a CeO2–ZrO2 based nano-composite with enhanced thermal stability by a novel chelating precipitation method

In this study, a chelating agent is introduced to prepare CeO₂–ZrO₂ nano-composite through a precipitation process. The physicochemical properties of the oxide precursors, nano composite materials are strongly dependent on the preparation method and whether a chelating agent is used. Adding an appropriate quantity of chelating agent SO₄²⁻ can facilitate thermal stability and phase structure uniformity of CeO₂–ZrO₂ mixed oxides. The calculation results showed that the Gibbs free energy of chelating complex of [ZrSO₄]²⁺ (ΔG = −127.2469 kJ/mol) is higher than the [Ce(III)SO₄]⁺ (ΔG = -29.8279 kJ/mol). The precipitation chemical potential of Zr⁴⁺ moves close to the precipitation chemical potential of Ce³⁺. The novel and low-cost chelating precipitation method can modify the homogeneity of the compounds at the atomic scale, which can offer a powerful opportunity for, and provide direction in, the design of materials with exceptional properties.     

A zirconium-free glaze system for sanitary ceramics with SiO2-CaCO3-TiO2 composite opacifier containing anatase: Effect of interface combination among SiO2, CaCO3 and TiO2

TiO₂ is an ideal substitute to ZrSiO₄ ceramic opacifier, yet it is limited to application because of the undesirable yellowing resulting from rutile formation. Herein, the SiO₂-CaCO₃-TiO₂ composite opacifier (Si-Ca-Ti) was constructed. The glaze used Si-Ca-Ti presents a superior opacification performance than ZrSiO₄ opacified glaze without causing yellowing, showing L*, a*, b* values of 94.81, -0.67 and 3.23. By comparison, the glaze using SiO₂, CaCO₃, and TiO₂ mixture shows lower opacification and yellowish surface with L* and b* values of 92.99 and 5.36. It is revealed that there is a close interface bonding among SiO₂, CaCO₃ and TiO₂ in Si-Ca-Ti, which promotes their combination reaction to generate opacification phase titanite and inhibit rutile formation when sintering, resulting in the white surface and opacification improvement of the glaze. This study proposes a green and efficient strategy to achieve white and highly opacified glaze for sanitary ceramics, exhibiting good application prospect.     

Two-agent two-machine flowshop scheduling with learning effects to minimize the total completion time

We study a two-agent scheduling problem in a two-machine permutation flowshop with learning effects. The objective is to minimize the total completion time of the jobs from one agent, given that the maximum tardiness of the jobs from the other agent cannot exceed a bound. We provide a branch-and-bound algorithm for the problem. In addition, we present several genetic algorithms to obtain near-optimal solutions. Computational results indicate that the algorithms perform well in either solving the problem or efficiently generating near-optimal solutions.